(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide

C20H21BrN2O4 — CID 52533801

IUPAC(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)c1OC
InChIInChI=1S/C20H21BrN2O4/c1-26-17-8-3-5-13(18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-7-4-6-14(21)11-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyRKWHRBRQSGOZAQ-MRXNPFEDSA-N
MW433.30 g/mol
LogP3.14
Rot. Bonds6

About (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide

(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 52533801) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID52533801
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)c1OC
InChIInChI=1S/C20H21BrN2O4/c1-26-17-8-3-5-13(18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-7-4-6-14(21)11-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyRKWHRBRQSGOZAQ-MRXNPFEDSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 55883884
N-(2-amino-2-ethylbutyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119640980
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353
(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 97082940
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 52533801) is (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide is COc1cccc(CNC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)c1OC.
What is the InChIKey of (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is RKWHRBRQSGOZAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-26-17-8-3-5-13(18(17)27-2)12-22-19(24)16-9-10-23(20(16)25)15-7-4-6-14(21)11-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52533801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).