[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate

C14H18FNO3 — CID 172849870

IUPAC[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate
SMILESNC(=O)O[C@@]1(Cc2ccccc2)CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C14H18FNO3/c15-11-9-14(19-13(16)18,7-6-12(11)17)8-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H2,16,18)/t11-,12-,14+/m0/s1
InChIKeyXXPQGMCASGTLTE-SGMGOOAPSA-N
MW267.30 g/mol
LogP1.95
Rot. Bonds3

About [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate

[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate (PubChem CID 172849870) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate
PubChem CID172849870
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate
SMILESNC(=O)O[C@@]1(Cc2ccccc2)CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C14H18FNO3/c15-11-9-14(19-13(16)18,7-6-12(11)17)8-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H2,16,18)/t11-,12-,14+/m0/s1
InChIKeyXXPQGMCASGTLTE-SGMGOOAPSA-N
XLogP1.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate
CID 57285721
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
CID 169260932
[(1R,2R,5S)-1-benzyl-8-azabicyclo[3.2.1]octan-2-yl] carbamate
CID 172844272
(1-acetyl-2-benzyl-3-methylpyrrolidin-3-yl) carbamate
CID 175411428
(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate
CID 175365276
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
2-[(1R,3R)-1-benzyl-3-methylcyclopentyl]acetic acid
CID 58626987
benzyl 2-oxospiro[3.4]octane-7-carboxylate
CID 178071153
1-benzylcyclopropane-1-carboxylic acid
CID 562561
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate?
The IUPAC name of [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate (CID 172849870) is [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate.
What is the SMILES notation for [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate?
The canonical SMILES for [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate is NC(=O)O[C@@]1(Cc2ccccc2)CC[C@H](O)[C@@H](F)C1.
What is the InChIKey of [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate?
The InChIKey is XXPQGMCASGTLTE-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-11-9-14(19-13(16)18,7-6-12(11)17)8-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H2,16,18)/t11-,12-,14+/m0/s1.
What are the key properties of [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate?
[(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate has a molecular weight of 267.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-1-benzyl-3-fluoro-4-hydroxycyclohexyl] carbamate is sourced from PubChem (CID 172849870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).