(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile

C11H19N3O — CID 177013341

IUPAC(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile
SMILESCCC(C)C(=O)N1C[C@@H](NC)CC1C#N
InChIInChI=1S/C11H19N3O/c1-4-8(2)11(15)14-7-9(13-3)5-10(14)6-12/h8-10,13H,4-5,7H2,1-3H3/t8?,9-,10?/m0/s1
InChIKeyIYRRNNOPVFAYCZ-KYHHOPLUSA-N
MW209.29 g/mol
LogP0.74
Rot. Bonds3

About (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile

(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile (PubChem CID 177013341) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile
PubChem CID177013341
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile
SMILESCCC(C)C(=O)N1C[C@@H](NC)CC1C#N
InChIInChI=1S/C11H19N3O/c1-4-8(2)11(15)14-7-9(13-3)5-10(14)6-12/h8-10,13H,4-5,7H2,1-3H3/t8?,9-,10?/m0/s1
InChIKeyIYRRNNOPVFAYCZ-KYHHOPLUSA-N
XLogP0.74
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-fluoro-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 25098552
(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069344
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
2-methyl-1-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 177012883
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
1-[3-ethyl-4-(methylamino)piperidin-1-yl]-2-methylbutan-1-one
CID 114506515
1-(3-aminoazetidin-1-yl)-2-methylbutan-1-one
CID 63754919
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
2-methyl-1-[3-[4-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 119560583
2-ethyl-1-[3-ethyl-5-(methylamino)piperidin-1-yl]butan-1-one
CID 83989799
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile (CID 177013341) is (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile is CCC(C)C(=O)N1C[C@@H](NC)CC1C#N.
What is the InChIKey of (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is IYRRNNOPVFAYCZ-KYHHOPLUSA-N. The full InChI is InChI=1S/C11H19N3O/c1-4-8(2)11(15)14-7-9(13-3)5-10(14)6-12/h8-10,13H,4-5,7H2,1-3H3/t8?,9-,10?/m0/s1.
What are the key properties of (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile?
(4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methylamino)-1-(2-methylbutanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 177013341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).