(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

C13H14FNO3 — CID 70035367

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)CC1=O
InChIInChI=1S/C13H14FNO3/c1-15-7-11(13(17)18)10(6-12(15)16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyKQVAZEBXUHDARF-WDEREUQCSA-N
MW251.26 g/mol
LogP1.47
Rot. Bonds2

About (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (PubChem CID 70035367) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
PubChem CID70035367
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)CC1=O
InChIInChI=1S/C13H14FNO3/c1-15-7-11(13(17)18)10(6-12(15)16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyKQVAZEBXUHDARF-WDEREUQCSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (CID 70035367) is (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is CN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)CC1=O.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The InChIKey is KQVAZEBXUHDARF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15-7-11(13(17)18)10(6-12(15)16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 70035367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).