cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C16H21NO4 — CID 124632395

IUPACcis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-20-15(18)13-8-5-9-14(10-13)17-16(19)21-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyOGLDGYYJEHFVKN-UONOGXRCSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds4

About cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 124632395) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID124632395
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namecis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-20-15(18)13-8-5-9-14(10-13)17-16(19)21-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyOGLDGYYJEHFVKN-UONOGXRCSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
1-cyclobutyl-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112545077
benzyl N-[3-(3-methyl-1,5-dihydro-1,2,4-triazol-4-yl)cyclohexyl]carbamate
CID 123760520
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 124632395) is cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is OGLDGYYJEHFVKN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15(18)13-8-5-9-14(10-13)17-16(19)21-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 124632395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).