3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile

C17H21N3O — CID 95303105

IUPAC3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O/c1-19-9-3-7-15(19)16-8-4-10-20(16)17(21)14-6-2-5-13(11-14)12-18/h2,5-6,11,15-16H,3-4,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyVDHOYJMAPOLDPW-HOTGVXAUSA-N
MW283.37 g/mol
LogP2.26
Rot. Bonds2

About 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile

3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 95303105) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID95303105
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H21N3O/c1-19-9-3-7-15(19)16-8-4-10-20(16)17(21)14-6-2-5-13(11-14)12-18/h2,5-6,11,15-16H,3-4,7-10H2,1H3/t15-,16-/m0/s1
InChIKeyVDHOYJMAPOLDPW-HOTGVXAUSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile (CID 95303105) is 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile is CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is VDHOYJMAPOLDPW-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-9-3-7-15(19)16-8-4-10-20(16)17(21)14-6-2-5-13(11-14)12-18/h2,5-6,11,15-16H,3-4,7-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile?
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 283.37 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95303105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).