1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C16H21NO4 — CID 63379614

IUPAC1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-16(2,3)17-13(18)9-11(15(19)20)14(17)10-7-5-6-8-12(10)21-4/h5-8,11,14H,9H2,1-4H3,(H,19,20)
InChIKeyKXPPBIZDPNNWCD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds3

About 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 63379614) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID63379614
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-16(2,3)17-13(18)9-11(15(19)20)14(17)10-7-5-6-8-12(10)21-4/h5-8,11,14H,9H2,1-4H3,(H,19,20)
InChIKeyKXPPBIZDPNNWCD-UHFFFAOYSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid 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

(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(2,4-dimethoxy-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10530156
(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10814222
(4-Methoxyphenyl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 25162384
3-(2,5-Dioxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 5297510
1-(2-Methoxybenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 590894
3-Acetamido-3-(2-ethoxyphenyl)propanoic acid
CID 50988018
3-Pyrrolidinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxo-
CID 4532745
1-Butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4883004
1-Cyclohexyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941167
(3R,5S)-5-(2-methoxyphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565109
(3S*,4S*)-4-cyclopropyl-1-[(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70705222
(3S*,4R*)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736921

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 63379614) is 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccccc1C1C(C(=O)O)CC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KXPPBIZDPNNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)17-13(18)9-11(15(19)20)14(17)10-7-5-6-8-12(10)21-4/h5-8,11,14H,9H2,1-4H3,(H,19,20).
What are the key properties of 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63379614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).