(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

C13H16FNO4S — CID 66264244

IUPAC(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c14-11-6-4-10(5-7-11)9-20(18,19)15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17)/t12-/m0/s1
InChIKeyPTKLCNWHBFEOMW-LBPRGKRZSA-N
MW301.34 g/mol
LogP1.59
Rot. Bonds4

About (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 66264244) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID66264244
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c14-11-6-4-10(5-7-11)9-20(18,19)15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17)/t12-/m0/s1
InChIKeyPTKLCNWHBFEOMW-LBPRGKRZSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (CID 66264244) is (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is PTKLCNWHBFEOMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-11-6-4-10(5-7-11)9-20(18,19)15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
(2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66264244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).