ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate

C13H14ClNO3 — CID 23052901

IUPACethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)11-7-15(8-12(11)16)10-5-3-4-9(14)6-10/h3-6,11H,2,7-8H2,1H3
InChIKeyHZMJEFJDSJAFAB-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.91
Rot. Bonds3

About ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate

ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 23052901) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID23052901
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)11-7-15(8-12(11)16)10-5-3-4-9(14)6-10/h3-6,11H,2,7-8H2,1H3
InChIKeyHZMJEFJDSJAFAB-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.91
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-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
CID 23053182
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676696
ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053191
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505
ethyl 2-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921016
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate (CID 23052901) is ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2cccc(Cl)c2)CC1=O.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is HZMJEFJDSJAFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-18-13(17)11-7-15(8-12(11)16)10-5-3-4-9(14)6-10/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23052901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).