methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate

C13H16FNO2 — CID 11715639

IUPACmethyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-5,11-12,15H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyRZEZOADMYHLFJC-NWDGAFQWSA-N
MW237.27 g/mol
LogP1.69
Rot. Bonds2

About methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate

methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate (PubChem CID 11715639) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate
PubChem CID11715639
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-5,11-12,15H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyRZEZOADMYHLFJC-NWDGAFQWSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate (CID 11715639) is methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate is COC(=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate?
The InChIKey is RZEZOADMYHLFJC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-5,11-12,15H,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate?
methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-fluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 11715639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).