ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate

C13H13F2NO3 — CID 23052679

IUPACethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)9-6-16(7-12(9)17)8-3-4-10(14)11(15)5-8/h3-5,9H,2,6-7H2,1H3
InChIKeyVTNJBGDCPYISNV-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.53
Rot. Bonds3

About ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate

ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 23052679) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID23052679
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)9-6-16(7-12(9)17)8-3-4-10(14)11(15)5-8/h3-5,9H,2,6-7H2,1H3
InChIKeyVTNJBGDCPYISNV-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate (CID 23052679) is ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is VTNJBGDCPYISNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-2-19-13(18)9-6-16(7-12(9)17)8-3-4-10(14)11(15)5-8/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-difluorophenyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23052679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).