4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile

C17H23N3O — CID 72895460

IUPAC4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H23N3O/c1-12(2)15-10-20(11-16(15)19(3)4)17(21)14-7-5-13(9-18)6-8-14/h5-8,12,15-16H,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyIFXLQOCRDINWQW-CVEARBPZSA-N
MW285.39 g/mol
LogP2.22
Rot. Bonds3

About 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile

4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile (PubChem CID 72895460) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile
PubChem CID72895460
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H23N3O/c1-12(2)15-10-20(11-16(15)19(3)4)17(21)14-7-5-13(9-18)6-8-14/h5-8,12,15-16H,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyIFXLQOCRDINWQW-CVEARBPZSA-N
XLogP2.22
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
CID 72846247
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1H-indol-6-yl)methanone
CID 72848895
4-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 72902347
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 72900733
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
CID 72838310
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919853
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 72851131
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 72936361
(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
CID 72896235
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-(azepane-1-carbonyl)benzonitrile
CID 7964092

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile (CID 72895460) is 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile is CC(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1N(C)C.
What is the InChIKey of 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is IFXLQOCRDINWQW-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(2)15-10-20(11-16(15)19(3)4)17(21)14-7-5-13(9-18)6-8-14/h5-8,12,15-16H,10-11H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile?
4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72895460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).