(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C22H26N2O3 — CID 124523040

IUPAC(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-13-27-20-11-9-19(10-12-20)23-22(26)18-14-21(25)24(16-18)15-17-7-5-4-6-8-17/h4-12,18H,2-3,13-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyHSTBNIQZWRFKJK-SFHVURJKSA-N
MW366.46 g/mol
LogP3.85
Rot. Bonds8

About (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 124523040) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID124523040
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-13-27-20-11-9-19(10-12-20)23-22(26)18-14-21(25)24(16-18)15-17-7-5-4-6-8-17/h4-12,18H,2-3,13-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyHSTBNIQZWRFKJK-SFHVURJKSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 18170420
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
(3R)-1-benzyl-N-[4-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8502653
1-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113183756
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
1-benzyl-N-(2-butoxy-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46436974
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 124523040) is (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HSTBNIQZWRFKJK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-13-27-20-11-9-19(10-12-20)23-22(26)18-14-21(25)24(16-18)15-17-7-5-4-6-8-17/h4-12,18H,2-3,13-16H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124523040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).