benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate

C14H17F2NO3 — CID 169260932

IUPACbenzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
SMILESO=C(N[C@H]1CC(F)(F)CC[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C14H17F2NO3/c15-14(16)7-6-12(18)11(8-14)17-13(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2,(H,17,19)/t11-,12-/m0/s1
InChIKeyOELTVLHDIZYZDV-RYUDHWBXSA-N
MW285.29 g/mol
LogP2.46
Rot. Bonds3

About benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate

benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate (PubChem CID 169260932) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
PubChem CID169260932
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namebenzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
SMILESO=C(N[C@H]1CC(F)(F)CC[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C14H17F2NO3/c15-14(16)7-6-12(18)11(8-14)17-13(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2,(H,17,19)/t11-,12-/m0/s1
InChIKeyOELTVLHDIZYZDV-RYUDHWBXSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
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-(4,4-difluoro-2-bicyclo[3.1.0]hexanyl)carbamate
CID 70091222
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434
cis-ethyl (1R,4R)-1,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 57154777
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate (CID 169260932) is benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate is O=C(N[C@H]1CC(F)(F)CC[C@@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate?
The InChIKey is OELTVLHDIZYZDV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-14(16)7-6-12(18)11(8-14)17-13(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate?
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate has a molecular weight of 285.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 169260932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).