(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C19H18BrClN2O2 — CID 1218744

IUPAC(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18BrClN2O2/c1-12(13-5-3-2-4-6-13)23-11-14(9-18(23)24)19(25)22-15-7-8-16(20)17(21)10-15/h2-8,10,12,14H,9,11H2,1H3,(H,22,25)/t12-,14-/m0/s1
InChIKeyKYWMTFHBMWEDQH-JSGCOSHPSA-N
MW421.72 g/mol
LogP4.65
Rot. Bonds4

About (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 1218744) has the molecular formula C19H18BrClN2O2 and a molecular weight of 421.72 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID1218744
Molecular FormulaC19H18BrClN2O2
Molecular Weight421.72 g/mol
Exact Mass420.02
IUPAC Name(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18BrClN2O2/c1-12(13-5-3-2-4-6-13)23-11-14(9-18(23)24)19(25)22-15-7-8-16(20)17(21)10-15/h2-8,10,12,14H,9,11H2,1H3,(H,22,25)/t12-,14-/m0/s1
InChIKeyKYWMTFHBMWEDQH-JSGCOSHPSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
4-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 9004705
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
(3R)-N-(3-methoxyphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1260369
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004794
(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40974865
(3R)-N-(4-bromo-3-methylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 796285
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
(3R)-N-(4-bromo-3-chlorophenyl)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529249

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 1218744) is (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O.
What is the InChIKey of (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is KYWMTFHBMWEDQH-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H18BrClN2O2/c1-12(13-5-3-2-4-6-13)23-11-14(9-18(23)24)19(25)22-15-7-8-16(20)17(21)10-15/h2-8,10,12,14H,9,11H2,1H3,(H,22,25)/t12-,14-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 421.72 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 1218744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).