benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C22H26N2O6 — CID 70892702

IUPACbenzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c25-19-11-17(23-21(27)29-13-15-7-3-1-4-8-15)18(12-20(19)26)24-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-20,25-26H,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-,20-/m0/s1
InChIKeyCPQTYBZZEATNJN-YRPNKDGESA-N
MW414.46 g/mol
LogP2.09
Rot. Bonds6

About benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 70892702) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID70892702
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namebenzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c25-19-11-17(23-21(27)29-13-15-7-3-1-4-8-15)18(12-20(19)26)24-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-20,25-26H,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-,20-/m0/s1
InChIKeyCPQTYBZZEATNJN-YRPNKDGESA-N
XLogP2.09
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 58570898

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 70892702) is benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is O=C(N[C@H]1C[C@H](O)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is CPQTYBZZEATNJN-YRPNKDGESA-N. The full InChI is InChI=1S/C22H26N2O6/c25-19-11-17(23-21(27)29-13-15-7-3-1-4-8-15)18(12-20(19)26)24-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-20,25-26H,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-,20-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 70892702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).