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1160247-02-8

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Basic Information
CAS No.: 1160247-02-8
Name: 7-(TERT-BUTOXYCARBONYL)-1-OXA-2,7-DIAZASPIRO[4.4]NON-2-ENE-3-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 1160247-02-8 (7-(TERT-BUTOXYCARBONYL)-1-OXA-2,7-DIAZASPIRO[4.4]NON-2-ENE-3-CARBOXYLIC ACID)
Formula: C12H18N2O5
Molecular Weight: 270.28
Synonyms: 7-Boc-1-oxa-2,7-diazaspiro-[4.4]non-2-ene-3-carboxylic acid;1-Oxa-2,7-diaza-spiro[4.4]non-2-ene-3,7-dicarboxylic acid 7-tert-butyl ester;7-(TERT-BUTOXYCARBONYL)-1-OXA-2,7-DIAZASPIRO[4.4]NON-2-ENE-3-CARBOXYLIC ACID;1-Oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxylic acid, 7-(1,1-diMethylethyl) ester;7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylic acid
Density: 1.37 g/cm3
Boiling Point: 409.903 °C at 760 mmHg
Flash Point: 201.703 °C
PSA: 88.43000
LogP: 0.60040
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Specification

The 7-(tert-Butoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylic acid, with the CAS registry number 1160247-02-8, is also known as 1-Oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxylic acid, 7-(1,1-dimethylethyl) ester. This chemical's molecular formula is C12H18N2O5 and molecular weight is 270.28. What's more, its systematic name is 7-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylic acid.

Physical properties of 7-(tert-Butoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylic acid are: (1)ACD/LogP: -0.244; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -3.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 88.43 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 65.603 cm3; (15)Molar Volume: 197.283 cm3; (16)Polarizability: 26.007×10-24cm3; (17)Surface Tension: 50.0 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 201.703 °C; (20)Enthalpy of Vaporization: 72.649 kJ/mol; (21)Boiling Point: 409.903 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCC2(C1)CC(=NO2)C(=O)O
(2)Std. InChI: InChI=1S/C12H18N2O5/c1-11(2,3)18-10(17)14-5-4-12(7-14)6-8(9(15)16)13-19-12/h4-7H2,1-3H3,(H,15,16)
(3)Std. InChIKey: VDBHRLLAIDADMX-UHFFFAOYSA-N