2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

C19H24N2O3 — CID 72843827

IUPAC2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2ccccc2C#N)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H24N2O3/c1-14-13-21(18(22)17-5-3-2-4-15(17)12-20)9-8-19(14,23)16-6-10-24-11-7-16/h2-5,14,16,23H,6-11,13H2,1H3/t14-,19+/m1/s1
InChIKeyQGEPYVQJLYGSGU-KUHUBIRLSA-N
MW328.41 g/mol
LogP2.20
Rot. Bonds2

About 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (PubChem CID 72843827) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
PubChem CID72843827
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2ccccc2C#N)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H24N2O3/c1-14-13-21(18(22)17-5-3-2-4-15(17)12-20)9-8-19(14,23)16-6-10-24-11-7-16/h2-5,14,16,23H,6-11,13H2,1H3/t14-,19+/m1/s1
InChIKeyQGEPYVQJLYGSGU-KUHUBIRLSA-N
XLogP2.20
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{4-[(4-Methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
CID 124053254
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
(3R*,4R*)-1-(2,4-difluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72840549
(3R*,4R*)-1-(4-fluoro-3-methylbenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72850547
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}benzonitrile
CID 72859119
2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile
CID 72883486
3-fluoro-5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72899218
2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}carbonyl)benzonitrile
CID 72936053
(4-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)[2-(trifluoromethyl)phenyl]methanone
CID 110203453
3-{4-[(4-Fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
CID 124053247
9-Benzoyl-1-oxa-9-azaspiro[5.5]undecane
CID 110203869
Cambridge id 5936300
CID 3129815

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (CID 72843827) is 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is C[C@@H]1CN(C(=O)c2ccccc2C#N)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is QGEPYVQJLYGSGU-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14-13-21(18(22)17-5-3-2-4-15(17)12-20)9-8-19(14,23)16-6-10-24-11-7-16/h2-5,14,16,23H,6-11,13H2,1H3/t14-,19+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 328.41 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72843827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).