(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

C16H20FN3O4 — CID 71270718

IUPAC(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(C(O)CN2CCN(C(=O)O)C[C@H]2CO)ccc(F)c1C#N
InChIInChI=1S/C16H20FN3O4/c1-10-12(2-3-14(17)13(10)6-18)15(22)8-19-4-5-20(16(23)24)7-11(19)9-21/h2-3,11,15,21-22H,4-5,7-9H2,1H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyAAKKGSYTKFCTOH-VPHXOMNUSA-N
MW337.35 g/mol
LogP0.70
Rot. Bonds4

About (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 71270718) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID71270718
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(C(O)CN2CCN(C(=O)O)C[C@H]2CO)ccc(F)c1C#N
InChIInChI=1S/C16H20FN3O4/c1-10-12(2-3-14(17)13(10)6-18)15(22)8-19-4-5-20(16(23)24)7-11(19)9-21/h2-3,11,15,21-22H,4-5,7-9H2,1H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyAAKKGSYTKFCTOH-VPHXOMNUSA-N
XLogP0.70
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 71270718) is (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is Cc1c(C(O)CN2CCN(C(=O)O)C[C@H]2CO)ccc(F)c1C#N.
What is the InChIKey of (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is AAKKGSYTKFCTOH-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-10-12(2-3-14(17)13(10)6-18)15(22)8-19-4-5-20(16(23)24)7-11(19)9-21/h2-3,11,15,21-22H,4-5,7-9H2,1H3,(H,23,24)/t11-,15?/m0/s1.
What are the key properties of (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 71270718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).