1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione

C16H14FNO3 — CID 176907655

IUPAC1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione
SMILESO=C1CCC(C(=O)C(=O)C23CC2(c2cccc(F)c2)C3)N1
InChIInChI=1S/C16H14FNO3/c17-10-3-1-2-9(6-10)15-7-16(15,8-15)14(21)13(20)11-4-5-12(19)18-11/h1-3,6,11H,4-5,7-8H2,(H,18,19)
InChIKeyGKOSHHFJMXZGCT-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.27
Rot. Bonds4

About 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione

1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione (PubChem CID 176907655) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione
PubChem CID176907655
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione
SMILESO=C1CCC(C(=O)C(=O)C23CC2(c2cccc(F)c2)C3)N1
InChIInChI=1S/C16H14FNO3/c17-10-3-1-2-9(6-10)15-7-16(15,8-15)14(21)13(20)11-4-5-12(19)18-11/h1-3,6,11H,4-5,7-8H2,(H,18,19)
InChIKeyGKOSHHFJMXZGCT-UHFFFAOYSA-N
XLogP1.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3-fluorophenyl)-6-hydroxy-5,7-diazaspiro[3.4]octan-8-one
CID 137413962
(5R)-5-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9369465
2-(3-fluorophenyl)-6-hydroxy-8-oxo-5,7-diazaspiro[3.4]octane-2-carboxamide
CID 137413981
(2R)-N-[(1R)-1,2-bis(3-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95318346
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
(2S)-N-(2-amino-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 95039569
N-(2-bromo-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103754877
(2R)-N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxopiperidine-2-carboxamide
CID 146129673
(2R)-5-oxopyrrolidine-2-carbonyl iodide
CID 89494882
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
CID 110742359
(5R,6S)-5-amino-6-(3-fluorophenyl)piperidin-2-one
CID 95369037
(2R)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95327018

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione (CID 176907655) is 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione is O=C1CCC(C(=O)C(=O)C23CC2(c2cccc(F)c2)C3)N1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione?
The InChIKey is GKOSHHFJMXZGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-10-3-1-2-9(6-10)15-7-16(15,8-15)14(21)13(20)11-4-5-12(19)18-11/h1-3,6,11H,4-5,7-8H2,(H,18,19).
What are the key properties of 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione?
1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione has a molecular weight of 287.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-1-bicyclo[1.1.0]butanyl]-2-(5-oxopyrrolidin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 176907655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).