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

C19H24N2O3 — CID 72910976

IUPAC3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H24N2O3/c1-14-13-21(18(22)16-4-2-3-15(11-16)12-20)8-7-19(14,23)17-5-9-24-10-6-17/h2-4,11,14,17,23H,5-10,13H2,1H3/t14-,19+/m1/s1
InChIKeyRHXFPGOAALUORG-KUHUBIRLSA-N
MW328.41 g/mol
LogP2.20
Rot. Bonds2

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

3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (PubChem CID 72910976) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
PubChem CID72910976
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H24N2O3/c1-14-13-21(18(22)16-4-2-3-15(11-16)12-20)8-7-19(14,23)17-5-9-24-10-6-17/h2-4,11,14,17,23H,5-10,13H2,1H3/t14-,19+/m1/s1
InChIKeyRHXFPGOAALUORG-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

4-[(4-Fluorophenyl)methyl]-9-(3-methylbenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124053246
3-{4-[(4-Methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
CID 124053254
3-cyano-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]benzamide
CID 56740286
2-Methyl-4-[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)phenyl]-2-butanol
CID 70742399
2-Methyl-4-[3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]-2-butanol
CID 70766575
(3R*,4R*)-1-(2,4-difluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72840549
2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72843827
(3R*,4R*)-1-(4-fluoro-3-methylbenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72850547
3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile
CID 72886755
3-fluoro-5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72899218
1-{4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921221
(4-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)[3-(trifluoromethyl)phenyl]methanone
CID 110203448

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (CID 72910976) is 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is C[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is RHXFPGOAALUORG-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14-13-21(18(22)16-4-2-3-15(11-16)12-20)8-7-19(14,23)17-5-9-24-10-6-17/h2-4,11,14,17,23H,5-10,13H2,1H3/t14-,19+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
3-[(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 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72910976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).