(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide

C13H15BrN2O3 — CID 52570395

IUPAC(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
SMILESCCONC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-2-19-15-13(18)9-7-12(17)16(8-9)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyCCFSZGDDVWMFDO-VIFPVBQESA-N
MW327.18 g/mol
LogP1.87
Rot. Bonds4

About (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide (PubChem CID 52570395) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
PubChem CID52570395
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
SMILESCCONC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-2-19-15-13(18)9-7-12(17)16(8-9)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyCCFSZGDDVWMFDO-VIFPVBQESA-N
XLogP1.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.87
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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Related Compounds

(3S)-N-ethoxy-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30689983
1-(2-bromophenyl)-5-oxo-N-phenylmethoxypyrrolidine-3-carboxamide
CID 42952999
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
ethyl 4-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46581539
ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 51935377
1-(2-bromophenyl)-5-oxo-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 46671576
1-(2-bromophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46582372
1-(2-bromophenyl)-N-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46584108
N-(3-amino-2-methylpropyl)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119997783
2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187504
1-(2-bromophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46583917
methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 47024004

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide (CID 52570395) is (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide is CCONC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CCFSZGDDVWMFDO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-19-15-13(18)9-7-12(17)16(8-9)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide has a molecular weight of 327.18 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52570395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).