(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid

C15H17FN2O4 — CID 122457899

IUPAC(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid
SMILESO=CN(c1ccc(F)cc1)[C@@H](CCC(=O)O)C(=O)N1CCC1
InChIInChI=1S/C15H17FN2O4/c16-11-2-4-12(5-3-11)18(10-19)13(6-7-14(20)21)15(22)17-8-1-9-17/h2-5,10,13H,1,6-9H2,(H,20,21)/t13-/m0/s1
InChIKeyIZESILVQAWFAKT-ZDUSSCGKSA-N
MW308.31 g/mol
LogP1.25
Rot. Bonds7

About (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid

(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid (PubChem CID 122457899) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid
PubChem CID122457899
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid
SMILESO=CN(c1ccc(F)cc1)[C@@H](CCC(=O)O)C(=O)N1CCC1
InChIInChI=1S/C15H17FN2O4/c16-11-2-4-12(5-3-11)18(10-19)13(6-7-14(20)21)15(22)17-8-1-9-17/h2-5,10,13H,1,6-9H2,(H,20,21)/t13-/m0/s1
InChIKeyIZESILVQAWFAKT-ZDUSSCGKSA-N
XLogP1.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-(4-Fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 735745
(2s,4s)-4-amino-N-(4-fluoro-phenyl)pyroglutamic acid
CID 163204090
5-Oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 845046
(2s,4s)-4-Amino-1-(2,3-difluorophenyl)-5-oxoproline
CID 176453018
(2s,4s)-4-Amino-1-(3,4-difluorophenyl)-5-oxoproline
CID 176453027
Phenyl-acetylglutamine
CID 25232805
5-[4-[4-(4-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-5-oxopentanoic acid
CID 3668825
1-{2-[4-(2-Fluorophenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2-carboxylic acid
CID 119908458
(2R)-1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2-carboxylic acid
CID 119913818
1-(4-Fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 24275690
1-(3-Fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 24275712
1-(2,4-Difluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 24275720

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid (CID 122457899) is (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid is O=CN(c1ccc(F)cc1)[C@@H](CCC(=O)O)C(=O)N1CCC1.
What is the InChIKey of (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid?
The InChIKey is IZESILVQAWFAKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN2O4/c16-11-2-4-12(5-3-11)18(10-19)13(6-7-14(20)21)15(22)17-8-1-9-17/h2-5,10,13H,1,6-9H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid?
(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid has a molecular weight of 308.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 122457899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).