methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate

C16H21NO3 — CID 134965807

IUPACmethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(16(19)20-2)10-14-8-9-15(18)17(14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyCKYYXAIVUBTOOB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.38
Rot. Bonds5

About methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate

methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate (PubChem CID 134965807) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate
PubChem CID134965807
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(16(19)20-2)10-14-8-9-15(18)17(14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyCKYYXAIVUBTOOB-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate (CID 134965807) is methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate is COC(=O)C(C)CC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate?
The InChIKey is CKYYXAIVUBTOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(16(19)20-2)10-14-8-9-15(18)17(14)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate?
methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate has a molecular weight of 275.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-5-oxopyrrolidin-2-yl)-2-methylpropanoate is sourced from PubChem (CID 134965807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).