(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride

C12H21ClFN3O — CID 25098552

IUPAC(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC[C@H](C)[C@H](NC)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl
InChIInChI=1S/C12H20FN3O.ClH/c1-4-8(2)11(15-3)12(17)16-7-9(13)5-10(16)6-14;/h8-11,15H,4-5,7H2,1-3H3;1H/t8-,9-,10-,11-;/m0./s1
InChIKeyOBNGZVSTHRRANB-WORASRPPSA-N
MW277.77 g/mol
LogP1.50
Rot. Bonds4

About (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride

(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 25098552) has the molecular formula C12H21ClFN3O and a molecular weight of 277.77 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID25098552
Molecular FormulaC12H21ClFN3O
Molecular Weight277.77 g/mol
Exact Mass277.14
IUPAC Name(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCC[C@H](C)[C@H](NC)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl
InChIInChI=1S/C12H20FN3O.ClH/c1-4-8(2)11(15-3)12(17)16-7-9(13)5-10(16)6-14;/h8-11,15H,4-5,7H2,1-3H3;1H/t8-,9-,10-,11-;/m0./s1
InChIKeyOBNGZVSTHRRANB-WORASRPPSA-N
XLogP1.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride 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-((2S,3S)-2-amino-3-methylpentanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9859384
(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069363
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 122194796
Pyrrolidine, 1-[(2S,3R)-2-amino-3-methyl-1-oxopentyl]-
CID 9794073
(2S,3S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)pentan-1-one
CID 9796352
Ile-Pro-CN
CID 10176680
1-[2-(1,1-Dimethyl-propylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 11127915
2-(S)cyano-1-isoleucylpyrrolidine
CID 11469862
(2S,4S)-1-{N-[2-(Diethylamino)-1,1-dimethylethyl]glycyl}-4-fluoropyrrolidine-2-carbonitrile
CID 44560137
(2S,4S)-1-[N-(tert-Butyl)glycyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-4-Fluoro-1-(N-isopropylglycyl)pyrrolidine-2-carbonitrile
CID 44560159

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 25098552) is (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride is CC[C@H](C)[C@H](NC)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl.
What is the InChIKey of (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is OBNGZVSTHRRANB-WORASRPPSA-N. The full InChI is InChI=1S/C12H20FN3O.ClH/c1-4-8(2)11(15-3)12(17)16-7-9(13)5-10(16)6-14;/h8-11,15H,4-5,7H2,1-3H3;1H/t8-,9-,10-,11-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 277.77 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 25098552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).