2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile

C21H23N3O2 — CID 126423979

IUPAC2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C21H23N3O2/c1-23(2)14-21(26)11-12-24(15-21)20(25)17-9-7-16(8-10-17)19-6-4-3-5-18(19)13-22/h3-10,26H,11-12,14-15H2,1-2H3/t21-/m1/s1
InChIKeyDIOBWPMGCOHKQU-OAQYLSRUSA-N
MW349.43 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 126423979) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID126423979
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C21H23N3O2/c1-23(2)14-21(26)11-12-24(15-21)20(25)17-9-7-16(8-10-17)19-6-4-3-5-18(19)13-22/h3-10,26H,11-12,14-15H2,1-2H3/t21-/m1/s1
InChIKeyDIOBWPMGCOHKQU-OAQYLSRUSA-N
XLogP2.36
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
CID 126450683
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381
2-[4-(9-oxa-2-azaspiro[5.5]undecane-2-carbonyl)phenyl]benzonitrile
CID 121496958
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 95713243
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
4-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 95720033
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 118782589
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 125003277
N-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]-4-(2-cyanophenyl)benzamide
CID 171631086
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 126423979) is 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile is CN(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1.
What is the InChIKey of 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is DIOBWPMGCOHKQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23(2)14-21(26)11-12-24(15-21)20(25)17-9-7-16(8-10-17)19-6-4-3-5-18(19)13-22/h3-10,26H,11-12,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 126423979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).