(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide

C20H20F2N2O3 — CID 94469084

IUPAC(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C20H20F2N2O3/c1-12(14-5-3-4-6-18(14)27-2)23-19(25)15-9-10-24(20(15)26)13-7-8-16(21)17(22)11-13/h3-8,11-12,15H,9-10H2,1-2H3,(H,23,25)/t12-,15-/m0/s1
InChIKeyATHJZCBYASZIHM-WFASDCNBSA-N
MW374.39 g/mol
LogP3.20
Rot. Bonds5

About (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 94469084) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID94469084
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C20H20F2N2O3/c1-12(14-5-3-4-6-18(14)27-2)23-19(25)15-9-10-24(20(15)26)13-7-8-16(21)17(22)11-13/h3-8,11-12,15H,9-10H2,1-2H3,(H,23,25)/t12-,15-/m0/s1
InChIKeyATHJZCBYASZIHM-WFASDCNBSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide (CID 94469084) is (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide is COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ATHJZCBYASZIHM-WFASDCNBSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12(14-5-3-4-6-18(14)27-2)23-19(25)15-9-10-24(20(15)26)13-7-8-16(21)17(22)11-13/h3-8,11-12,15H,9-10H2,1-2H3,(H,23,25)/t12-,15-/m0/s1.
What are the key properties of (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 374.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-difluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).