methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C15H19NO3 — CID 168693910

IUPACmethyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2cccc(C)c2)C1
InChIInChI=1S/C15H19NO3/c1-11-4-3-5-12(8-11)6-7-16-10-13(9-14(16)17)15(18)19-2/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyKBBXNGORPXVUCJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.56
Rot. Bonds4

About methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693910) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168693910
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2cccc(C)c2)C1
InChIInChI=1S/C15H19NO3/c1-11-4-3-5-12(8-11)6-7-16-10-13(9-14(16)17)15(18)19-2/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyKBBXNGORPXVUCJ-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylate
CID 168694195
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
methyl 5-oxo-1-(2-quinolin-3-ylethyl)pyrrolidine-3-carboxylate
CID 168694192
(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168693910) is methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCc2cccc(C)c2)C1.
What is the InChIKey of methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KBBXNGORPXVUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-4-3-5-12(8-11)6-7-16-10-13(9-14(16)17)15(18)19-2/h3-5,8,13H,6-7,9-10H2,1-2H3.
What are the key properties of methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).