(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide

C18H16BrClN2O2 — CID 94079978

IUPAC(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16BrClN2O2/c19-13-3-1-2-12(10-13)11-21-17(23)16-8-9-22(18(16)24)15-6-4-14(20)5-7-15/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m1/s1
InChIKeyIUBWELXGJKNWIQ-MRXNPFEDSA-N
MW407.70 g/mol
LogP3.77
Rot. Bonds4

About (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 94079978) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID94079978
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16BrClN2O2/c19-13-3-1-2-12(10-13)11-21-17(23)16-8-9-22(18(16)24)15-6-4-14(20)5-7-15/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m1/s1
InChIKeyIUBWELXGJKNWIQ-MRXNPFEDSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94490782
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797712
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
1-(3-chloro-4-fluorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159426
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048883
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
(3R)-1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93059075
1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46048881
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 94079978) is (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(Br)c1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IUBWELXGJKNWIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c19-13-3-1-2-12(10-13)11-21-17(23)16-8-9-22(18(16)24)15-6-4-14(20)5-7-15/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m1/s1.
What are the key properties of (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 407.70 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94079978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).