(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile

C11H18FN3O — CID 12069344

IUPAC(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyMJBNFAWLBDDEBY-JXUBOQSCSA-N
MW227.28 g/mol
LogP0.82
Rot. Bonds3

About (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 12069344) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID12069344
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyMJBNFAWLBDDEBY-JXUBOQSCSA-N
XLogP0.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 25098552
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
CID 25099069
(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58857934
(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile
CID 177013341
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 12069344) is (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC[C@H](C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is MJBNFAWLBDDEBY-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 227.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 12069344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).