5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile

C15H18FN3O — CID 107936946

IUPAC5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile
SMILESCC(C)CN1C(=O)CC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C15H18FN3O/c1-9(2)8-19-14(20)6-13(18)15(19)10-3-4-12(16)11(5-10)7-17/h3-5,9,13,15H,6,8,18H2,1-2H3
InChIKeySCPUSFZFPKVTSF-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.95
Rot. Bonds3

About 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile

5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile (PubChem CID 107936946) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile
PubChem CID107936946
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile
SMILESCC(C)CN1C(=O)CC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C15H18FN3O/c1-9(2)8-19-14(20)6-13(18)15(19)10-3-4-12(16)11(5-10)7-17/h3-5,9,13,15H,6,8,18H2,1-2H3
InChIKeySCPUSFZFPKVTSF-UHFFFAOYSA-N
XLogP1.95
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-(4-bromo-3-methylphenyl)-1-(2-methylpropyl)pyrrolidin-2-one
CID 66479503
5-(3-amino-6-oxo-1-propan-2-ylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936927
4-amino-5-(4-ethoxy-3-methoxyphenyl)-1-(2-methylpropyl)pyrrolidin-2-one
CID 82193088
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
CID 107936990
5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936960
5-amino-6-(3-cyclopropylphenyl)-1-(2-methylpropyl)piperidin-2-one
CID 79973429
(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359023
6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014
4-amino-5-(3,5-difluorophenyl)-1-propylpyrrolidin-2-one
CID 106534351
2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
CID 107937001
2-fluoro-5-(1-methyl-2H-pyridin-2-yl)benzonitrile
CID 144806361

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile (CID 107936946) is 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile is CC(C)CN1C(=O)CC(N)C1c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is SCPUSFZFPKVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-9(2)8-19-14(20)6-13(18)15(19)10-3-4-12(16)11(5-10)7-17/h3-5,9,13,15H,6,8,18H2,1-2H3.
What are the key properties of 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile?
5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 107936946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).