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

C16H21NO5 — CID 23053060

IUPACethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(OC)cc2OC)CC1=O
InChIInChI=1S/C16H21NO5/c1-4-22-16(19)13-9-17(10-14(13)18)8-11-5-6-12(20-2)7-15(11)21-3/h5-7,13H,4,8-10H2,1-3H3
InChIKeyYWAZAMSATPYULY-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.27
Rot. Bonds6

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

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate (PubChem CID 23053060) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
PubChem CID23053060
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(OC)cc2OC)CC1=O
InChIInChI=1S/C16H21NO5/c1-4-22-16(19)13-9-17(10-14(13)18)8-11-5-6-12(20-2)7-15(11)21-3/h5-7,13H,4,8-10H2,1-3H3
InChIKeyYWAZAMSATPYULY-UHFFFAOYSA-N
XLogP1.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053191
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
CID 23053182
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpiperidin-4-amine
CID 81457163
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate (CID 23053060) is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccc(OC)cc2OC)CC1=O.
What is the InChIKey of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
The InChIKey is YWAZAMSATPYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-22-16(19)13-9-17(10-14(13)18)8-11-5-6-12(20-2)7-15(11)21-3/h5-7,13H,4,8-10H2,1-3H3.
What are the key properties of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate?
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).