4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile

C14H17N3O — CID 124573728

IUPAC4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O/c1-10-8-13(16)6-7-17(10)14(18)12-4-2-11(9-15)3-5-12/h2-5,10,13H,6-8,16H2,1H3/t10-,13+/m1/s1
InChIKeyZNFFCOQGIYBELZ-MFKMUULPSA-N
MW243.31 g/mol
LogP1.51
Rot. Bonds1

About 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile

4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile (PubChem CID 124573728) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile
PubChem CID124573728
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O/c1-10-8-13(16)6-7-17(10)14(18)12-4-2-11(9-15)3-5-12/h2-5,10,13H,6-8,16H2,1H3/t10-,13+/m1/s1
InChIKeyZNFFCOQGIYBELZ-MFKMUULPSA-N
XLogP1.51
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[4-(3,4,5-trifluorophenyl)phenyl]methanone
CID 124690117
(4-amino-2-methylpiperidin-1-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 122149103
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
1-(4-cyanobenzoyl)-4-(dimethylamino)piperidine-2-carboxylic acid
CID 134078784
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 124692681
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]methanone
CID 124692445
5-(4-amino-2-methylpiperidine-1-carbonyl)-2-fluoro-N-methylbenzenesulfonamide
CID 126779851
5-[(2R,4R)-4-amino-2-methylpiperidine-1-carbonyl]-2-fluoro-N-methylbenzenesulfonamide
CID 124688578
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 124686970
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
(4-amino-2-methylpiperidin-1-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 104872612

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile (CID 124573728) is 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile is C[C@@H]1C[C@@H](N)CCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile?
The InChIKey is ZNFFCOQGIYBELZ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-8-13(16)6-7-17(10)14(18)12-4-2-11(9-15)3-5-12/h2-5,10,13H,6-8,16H2,1H3/t10-,13+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile?
4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 124573728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).