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

C16H21NO3 — CID 23053191

IUPACethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2cc(C)ccc2C)CC1=O
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)14-9-17(10-15(14)18)8-13-7-11(2)5-6-12(13)3/h5-7,14H,4,8-10H2,1-3H3
InChIKeyBKSUPNOLUAWSDF-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.87
Rot. Bonds4

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

ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate (PubChem CID 23053191) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
PubChem CID23053191
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2cc(C)ccc2C)CC1=O
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)14-9-17(10-15(14)18)8-13-7-11(2)5-6-12(13)3/h5-7,14H,4,8-10H2,1-3H3
InChIKeyBKSUPNOLUAWSDF-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
CID 23052901
ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
CID 23053182
1-[(2,5-dimethylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168702646
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpiperazine
CID 63863135
methyl 2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetate
CID 79822519
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate (CID 23053191) is ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2cc(C)ccc2C)CC1=O.
What is the InChIKey of ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The InChIKey is BKSUPNOLUAWSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-16(19)14-9-17(10-15(14)18)8-13-7-11(2)5-6-12(13)3/h5-7,14H,4,8-10H2,1-3H3.
What are the key properties of ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23053191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).