(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid

C19H25FN2O4 — CID 164695568

About (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid (PubChem CID 164695568) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
• PubChem CID: 164695568
• Molecular Formula: C19H25FN2O4
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.18
• IUPAC Name: (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
• SMILES: O=C(CN1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1)N1CCCC1
• InChI: InChI=1S/C19H25FN2O4/c20-15-5-3-4-14(10-15)11-19(18(25)26)13-21(9-6-16(19)23)12-17(24)22-7-1-2-8-22/h3-5,10,16,23H,1-2,6-9,11-13H2,(H,25,26)/t16-,19+/m0/s1
• InChIKey: QCCGZLZJPDQMHM-QFBILLFUSA-N
• XLogP: 1.13
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid (CID 164695568) is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid is O=C(CN1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1)N1CCCC1.

What is the InChIKey of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid?

The InChIKey is QCCGZLZJPDQMHM-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25FN2O4/c20-15-5-3-4-14(10-15)11-19(18(25)26)13-21(9-6-16(19)23)12-17(24)22-7-1-2-8-22/h3-5,10,16,23H,1-2,6-9,11-13H2,(H,25,26)/t16-,19+/m0/s1.

What are the key properties of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid?

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164695568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).