butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate

C20H27NO4 — CID 142101243

IUPACbutyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1CCCC
InChIInChI=1S/C20H27NO4/c1-3-5-9-15-10-7-8-11-16(15)19(23)21-17(12-13-18(21)22)20(24)25-14-6-4-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyKYSLKUYCOGKNMO-KRWDZBQOSA-N
MW345.44 g/mol
LogP3.50
Rot. Bonds8

About butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate

butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 142101243) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID142101243
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebutyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1CCCC
InChIInChI=1S/C20H27NO4/c1-3-5-9-15-10-7-8-11-16(15)19(23)21-17(12-13-18(21)22)20(24)25-14-6-4-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3/t17-/m0/s1
InChIKeyKYSLKUYCOGKNMO-KRWDZBQOSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
butyl 2-propylbenzoate
CID 20558593
butyl benzoate;2-butylbenzoic acid
CID 159034222
2-butylbenzamide
CID 15468173
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
azane;2-butylbenzoic acid
CID 174819524
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate (CID 142101243) is butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1CCC(=O)N1C(=O)c1ccccc1CCCC.
What is the InChIKey of butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is KYSLKUYCOGKNMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-5-9-15-10-7-8-11-16(15)19(23)21-17(12-13-18(21)22)20(24)25-14-6-4-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate?
butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-(2-butylbenzoyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 142101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).