3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid

C12H19NO4 — CID 152800151

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC2CC2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-7-5-12(7,6-8)9(14)15/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeySNFJFCWJDFDLSN-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.76
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 152800151) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID152800151
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC2CC2(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-7-5-12(7,6-8)9(14)15/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeySNFJFCWJDFDLSN-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 123240924
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(3,3-dicarbonofluoridoylcyclobutyl)carbamate
CID 155092613
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
1-[(2-methylpropan-2-yl)oxycarbonylamino]tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 67300348
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid (CID 152800151) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CC2CC2(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is SNFJFCWJDFDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-7-5-12(7,6-8)9(14)15/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 152800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).