ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate

C13H13F2NO3 — CID 139293918

IUPACethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,16,17)/t10-,11?/m1/s1
InChIKeyGCJBUAGBDRHNEP-NFJWQWPMSA-N
MW269.25 g/mol
LogP1.36
Rot. Bonds3

About ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate

ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 139293918) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID139293918
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,16,17)/t10-,11?/m1/s1
InChIKeyGCJBUAGBDRHNEP-NFJWQWPMSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate (CID 139293918) is ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is GCJBUAGBDRHNEP-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,16,17)/t10-,11?/m1/s1.
What are the key properties of ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 139293918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).