(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide

C16H21BrN2O2 — CID 9398582

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2ccc(Br)c(C)c2)CC1=O
InChIInChI=1S/C16H21BrN2O2/c1-3-4-7-19-10-12(9-15(19)20)16(21)18-13-5-6-14(17)11(2)8-13/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyVSYIWXPNMVSFKA-LBPRGKRZSA-N
MW353.26 g/mol
LogP3.34
Rot. Bonds5

About (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 9398582) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID9398582
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2ccc(Br)c(C)c2)CC1=O
InChIInChI=1S/C16H21BrN2O2/c1-3-4-7-19-10-12(9-15(19)20)16(21)18-13-5-6-14(17)11(2)8-13/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyVSYIWXPNMVSFKA-LBPRGKRZSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060
N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082489
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
(3S)-N-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9095963
(3R)-N-(4-bromo-3-methylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 796285
N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185762
N-[4-(diethylamino)phenyl]-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185750
1-butyl-N-[4-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153547
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41457449

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 9398582) is (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)Nc2ccc(Br)c(C)c2)CC1=O.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VSYIWXPNMVSFKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-3-4-7-19-10-12(9-15(19)20)16(21)18-13-5-6-14(17)11(2)8-13/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 3.34, 5 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-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9398582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).