benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C22H24N2O5 — CID 68602701

IUPACbenzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C1CC[C@H](NC(=O)OCc2ccccc2)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H24N2O5/c25-18-11-12-19(23-21(26)28-14-16-7-3-1-4-8-16)20(13-18)24-22(27)29-15-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2,(H,23,26)(H,24,27)/t19-,20?/m0/s1
InChIKeyDDYABHCLQWRTPO-XJDOXCRVSA-N
MW396.44 g/mol
LogP3.33
Rot. Bonds6

About benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 68602701) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID68602701
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namebenzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C1CC[C@H](NC(=O)OCc2ccccc2)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H24N2O5/c25-18-11-12-19(23-21(26)28-14-16-7-3-1-4-8-16)20(13-18)24-22(27)29-15-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2,(H,23,26)(H,24,27)/t19-,20?/m0/s1
InChIKeyDDYABHCLQWRTPO-XJDOXCRVSA-N
XLogP3.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596963
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 165449156

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 68602701) is benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is O=C1CC[C@H](NC(=O)OCc2ccccc2)C(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is DDYABHCLQWRTPO-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-18-11-12-19(23-21(26)28-14-16-7-3-1-4-8-16)20(13-18)24-22(27)29-15-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2,(H,23,26)(H,24,27)/t19-,20?/m0/s1.
What are the key properties of benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 396.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 68602701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).