(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C16H20ClFN2O3 — CID 97337022

IUPAC(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCCONC(=O)[C@@H]1CC(=O)N(C(C)C)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O3/c1-4-23-19-16(22)11-8-14(21)20(9(2)3)15(11)10-5-6-12(17)13(18)7-10/h5-7,9,11,15H,4,8H2,1-3H3,(H,19,22)/t11-,15-/m1/s1
InChIKeyKIVBWMDRAUJKJZ-IAQYHMDHSA-N
MW342.80 g/mol
LogP2.84
Rot. Bonds5

About (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 97337022) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID97337022
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCCONC(=O)[C@@H]1CC(=O)N(C(C)C)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O3/c1-4-23-19-16(22)11-8-14(21)20(9(2)3)15(11)10-5-6-12(17)13(18)7-10/h5-7,9,11,15H,4,8H2,1-3H3,(H,19,22)/t11-,15-/m1/s1
InChIKeyKIVBWMDRAUJKJZ-IAQYHMDHSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide 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

(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337062
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014
(2R,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 97336910
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
2-amino-N-[(2R,3S)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 146147768
2-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379249
2-(4-chloro-3-fluorophenyl)-N-[[2-[[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]methyl]spiro[2.3]hexan-2-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 166344075
cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677185
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 81160397
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 95328761

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 97337022) is (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CCONC(=O)[C@@H]1CC(=O)N(C(C)C)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is KIVBWMDRAUJKJZ-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-4-23-19-16(22)11-8-14(21)20(9(2)3)15(11)10-5-6-12(17)13(18)7-10/h5-7,9,11,15H,4,8H2,1-3H3,(H,19,22)/t11-,15-/m1/s1.
What are the key properties of (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 342.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97337022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).