butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate

C15H17F2NO3 — CID 138680436

IUPACbutyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C15H17F2NO3/c1-2-3-4-21-15(20)18-9-11(7-14(18)19)10-5-12(16)8-13(17)6-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m1/s1
InChIKeyJEMMJQIIGMCSIM-LLVKDONJSA-N
MW297.30 g/mol
LogP3.22
Rot. Bonds4

About butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate

butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 138680436) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID138680436
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Namebutyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C15H17F2NO3/c1-2-3-4-21-15(20)18-9-11(7-14(18)19)10-5-12(16)8-13(17)6-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m1/s1
InChIKeyJEMMJQIIGMCSIM-LLVKDONJSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
CID 134368119
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate (CID 138680436) is butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1=O.
What is the InChIKey of butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is JEMMJQIIGMCSIM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-2-3-4-21-15(20)18-9-11(7-14(18)19)10-5-12(16)8-13(17)6-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m1/s1.
What are the key properties of butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate?
butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 138680436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).