ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate

C13H14FNO3 — CID 86700962

IUPACethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(F)CCN(c2ccccc2)C1=O
InChIInChI=1S/C13H14FNO3/c1-2-18-12(17)13(14)8-9-15(11(13)16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t13-/m0/s1
InChIKeyXXEKVINBAFJQLQ-ZDUSSCGKSA-N
MW251.26 g/mol
LogP1.69
Rot. Bonds3

About ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate

ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 86700962) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID86700962
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(F)CCN(c2ccccc2)C1=O
InChIInChI=1S/C13H14FNO3/c1-2-18-12(17)13(14)8-9-15(11(13)16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t13-/m0/s1
InChIKeyXXEKVINBAFJQLQ-ZDUSSCGKSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 54527623
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CID 123926319
9-(2-ethoxyacetyl)-2-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 118738778
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
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CID 20530498
8-hydroxy-2-phenyl-8-propyl-2-azaspiro[4.5]decan-1-one
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tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
ethyl 1-[1-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)ethyl]cyclopropane-1-carboxylate
CID 134471331
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CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
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ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate (CID 86700962) is ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@]1(F)CCN(c2ccccc2)C1=O.
What is the InChIKey of ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is XXEKVINBAFJQLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-18-12(17)13(14)8-9-15(11(13)16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate?
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 86700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).