(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'}

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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).