ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate

C15H17ClN2O3 — CID 172961819

IUPACethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate
SMILESCCOC(=O)C/C(=N/N1CCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-2-21-15(20)10-13(11-5-3-6-12(16)9-11)17-18-8-4-7-14(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3/b17-13-
InChIKeyOLECZJODFDMESO-LGMDPLHJSA-N
MW308.77 g/mol
LogP2.62
Rot. Bonds5

About ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate

ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate (PubChem CID 172961819) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate
PubChem CID172961819
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Nameethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate
SMILESCCOC(=O)C/C(=N/N1CCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-2-21-15(20)10-13(11-5-3-6-12(16)9-11)17-18-8-4-7-14(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3/b17-13-
InChIKeyOLECZJODFDMESO-LGMDPLHJSA-N
XLogP2.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate?
The IUPAC name of ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate (CID 172961819) is ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate.
What is the SMILES notation for ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate?
The canonical SMILES for ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate is CCOC(=O)C/C(=N/N1CCCC1=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate?
The InChIKey is OLECZJODFDMESO-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-21-15(20)10-13(11-5-3-6-12(16)9-11)17-18-8-4-7-14(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3/b17-13-.
What are the key properties of ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate?
ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate has a molecular weight of 308.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(3-chlorophenyl)-3-(2-oxopyrrolidin-1-yl)iminopropanoate is sourced from PubChem (CID 172961819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).