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

C15H18FN3O — CID 118712764

IUPAC(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1
InChIInChI=1S/C15H18FN3O/c16-12-7-14(9-17)19(10-12)15(20)8-13(18)6-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10,18H2/t12-,13+,14-/m0/s1
InChIKeyOMMLOPALFBBDAQ-MJBXVCDLSA-N
MW275.33 g/mol
LogP1.41
Rot. Bonds4

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

(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 118712764) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID118712764
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1
InChIInChI=1S/C15H18FN3O/c16-12-7-14(9-17)19(10-12)15(20)8-13(18)6-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10,18H2/t12-,13+,14-/m0/s1
InChIKeyOMMLOPALFBBDAQ-MJBXVCDLSA-N
XLogP1.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-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)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712771
(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712772
4-fluoro-1-[2-[(4-phenylcyclohexyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090367
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58857934
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
CID 142948954
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
benzyl 2-cyano-5-fluoropiperidine-1-carboxylate
CID 83855025
ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate
CID 23150691
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 118712764) is (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is OMMLOPALFBBDAQ-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-12-7-14(9-17)19(10-12)15(20)8-13(18)6-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10,18H2/t12-,13+,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 118712764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).