methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C16H21NO3 — CID 168693211

IUPACmethyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(CCN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C16H21NO3/c1-3-12-4-6-13(7-5-12)8-9-17-11-14(10-15(17)18)16(19)20-2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYFNDXODAVCEYKP-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.81
Rot. Bonds5

About methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693211) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168693211
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(CCN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C16H21NO3/c1-3-12-4-6-13(7-5-12)8-9-17-11-14(10-15(17)18)16(19)20-2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYFNDXODAVCEYKP-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7956880
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
(3S)-N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374219
methyl 1-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 6461917
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
methyl 5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylate
CID 168694195

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168693211) is methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is CCc1ccc(CCN2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YFNDXODAVCEYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-12-4-6-13(7-5-12)8-9-17-11-14(10-15(17)18)16(19)20-2/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).