(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

C9H13FN2O — CID 177013008

IUPAC(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIEFHXZYLUXDOEK-SFYZADRCSA-N
MW184.21 g/mol
LogP1.10
Rot. Bonds1

About (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (PubChem CID 177013008) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
PubChem CID177013008
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyIEFHXZYLUXDOEK-SFYZADRCSA-N
XLogP1.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069344
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
CID 25099069
(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 25098552
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58857934

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (CID 177013008) is (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is CC(C)C(=O)N1C[C@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is IEFHXZYLUXDOEK-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 184.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 177013008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).