[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

C16H22N2O4 — CID 122514592

IUPAC[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCCC(NC(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-16(9-5-8-13(10-16)17-14(19)20)18-15(21)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,18,21)(H,19,20)/t13?,16-/m0/s1
InChIKeyDRYHGJZEMQGNCP-VYIIXAMBSA-N
MW306.36 g/mol
LogP2.88
Rot. Bonds4

About [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (PubChem CID 122514592) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
PubChem CID122514592
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCCC(NC(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-16(9-5-8-13(10-16)17-14(19)20)18-15(21)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,18,21)(H,19,20)/t13?,16-/m0/s1
InChIKeyDRYHGJZEMQGNCP-VYIIXAMBSA-N
XLogP2.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
2-trimethylsilylethyl N-[1-methyl-3-(phenylmethoxycarbonylamino)cyclobutyl]carbamate
CID 176596244
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The IUPAC name of [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (CID 122514592) is [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The canonical SMILES for [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is C[C@]1(NC(=O)OCc2ccccc2)CCCC(NC(=O)O)C1.
What is the InChIKey of [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The InChIKey is DRYHGJZEMQGNCP-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(9-5-8-13(10-16)17-14(19)20)18-15(21)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,18,21)(H,19,20)/t13?,16-/m0/s1.
What are the key properties of [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid has a molecular weight of 306.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 122514592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).