(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid

C13H14FNO3 — CID 21029366

IUPAC(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)CCN1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-3,6,12H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyNOHFWJJZXZQYND-LBPRGKRZSA-N
MW251.26 g/mol
LogP2.52
Rot. Bonds1

About (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid

(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid (PubChem CID 21029366) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid
PubChem CID21029366
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)CCN1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-3,6,12H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyNOHFWJJZXZQYND-LBPRGKRZSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid (CID 21029366) is (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@@H]1CC(=O)CCN1C(=O)O.
What is the InChIKey of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid?
The InChIKey is NOHFWJJZXZQYND-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-3,6,12H,4-5,7H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid?
(2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 21029366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).