5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile

C16H19FN2O — CID 125142396

IUPAC5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
SMILESCC(C)(C)[C@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H19FN2O/c1-16(2,3)14-5-4-8-19(14)15(20)11-6-7-13(17)12(9-11)10-18/h6-7,9,14H,4-5,8H2,1-3H3/t14-/m1/s1
InChIKeyCPFOWUHQJAQCKB-CQSZACIVSA-N
MW274.34 g/mol
LogP3.35
Rot. Bonds1

About 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile

5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile (PubChem CID 125142396) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
PubChem CID125142396
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
SMILESCC(C)(C)[C@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H19FN2O/c1-16(2,3)14-5-4-8-19(14)15(20)11-6-7-13(17)12(9-11)10-18/h6-7,9,14H,4-5,8H2,1-3H3/t14-/m1/s1
InChIKeyCPFOWUHQJAQCKB-CQSZACIVSA-N
XLogP3.35
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345616
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
N-[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide
CID 146126952
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53215729
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62316004
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128999183
3-cyano-4-fluorobenzamide
CID 68505906
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
CID 130136908

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile (CID 125142396) is 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile is CC(C)(C)[C@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile?
The InChIKey is CPFOWUHQJAQCKB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-16(2,3)14-5-4-8-19(14)15(20)11-6-7-13(17)12(9-11)10-18/h6-7,9,14H,4-5,8H2,1-3H3/t14-/m1/s1.
What are the key properties of 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile?
5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile has a molecular weight of 274.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 125142396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).