benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C22H26N2O5 — CID 58822147

IUPACbenzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC(O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/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/h1-10,18-20,25H,11-15H2,(H,23,26)(H,24,27)/t18?,19-,20+/m0/s1
InChIKeyOOJGPUKRLSGFFZ-NRRUETGQSA-N
MW398.46 g/mol
LogP3.12
Rot. Bonds6

About benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 58822147) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID58822147
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namebenzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC(O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/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/h1-10,18-20,25H,11-15H2,(H,23,26)(H,24,27)/t18?,19-,20+/m0/s1
InChIKeyOOJGPUKRLSGFFZ-NRRUETGQSA-N
XLogP3.12
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-(6-hydroxy-2-bicyclo[3.3.1]nonanyl)carbamate
CID 68556132
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1R,2R)-2-(benzhydrylamino)cyclobutyl]carbamate
CID 10992678
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 58822147) is benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is O=C(N[C@H]1CCC(O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is OOJGPUKRLSGFFZ-NRRUETGQSA-N. The full InChI is InChI=1S/C22H26N2O5/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/h1-10,18-20,25H,11-15H2,(H,23,26)(H,24,27)/t18?,19-,20+/m0/s1.
What are the key properties of benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 58822147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).