ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate

C15H18ClNO3 — CID 70410005

IUPACethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)C1CCC(=O)N1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)9-12(13-7-8-14(18)17-13)10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)
InChIKeyCBGDECFIVQHCND-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.66
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate

ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate (PubChem CID 70410005) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
PubChem CID70410005
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)C1CCC(=O)N1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)9-12(13-7-8-14(18)17-13)10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)
InChIKeyCBGDECFIVQHCND-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate (CID 70410005) is ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate is CCOC(=O)CC(c1ccc(Cl)cc1)C1CCC(=O)N1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
The InChIKey is CBGDECFIVQHCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-20-15(19)9-12(13-7-8-14(18)17-13)10-3-5-11(16)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,17,18).
What are the key properties of ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate?
ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate has a molecular weight of 295.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate is sourced from PubChem (CID 70410005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).