[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate

C13H16FNO3 — CID 102244001

IUPAC[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1CC[C@H](O)C[C@@H]1F
InChIInChI=1S/C13H16FNO3/c14-11-8-10(16)6-7-12(11)18-13(17)15-9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,15,17)/t10-,11-,12-/m0/s1
InChIKeyLSULFKWEUYWQAH-SRVKXCTJSA-N
MW253.27 g/mol
LogP2.49
Rot. Bonds2

About [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate

[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate (PubChem CID 102244001) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate
PubChem CID102244001
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1CC[C@H](O)C[C@@H]1F
InChIInChI=1S/C13H16FNO3/c14-11-8-10(16)6-7-12(11)18-13(17)15-9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,15,17)/t10-,11-,12-/m0/s1
InChIKeyLSULFKWEUYWQAH-SRVKXCTJSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate?
The IUPAC name of [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate (CID 102244001) is [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate.
What is the SMILES notation for [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate?
The canonical SMILES for [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@H]1CC[C@H](O)C[C@@H]1F.
What is the InChIKey of [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate?
The InChIKey is LSULFKWEUYWQAH-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-8-10(16)6-7-12(11)18-13(17)15-9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,15,17)/t10-,11-,12-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate?
[(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate has a molecular weight of 253.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-fluoro-4-hydroxycyclohexyl] N-phenylcarbamate is sourced from PubChem (CID 102244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).