[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone

C20H29NO3 — CID 129480129

IUPAC[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
SMILESCc1cccc(CC2(O)CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)c1
InChIInChI=1S/C20H29NO3/c1-15-5-3-6-17(13-15)14-20(23)8-10-21(11-9-20)19(22)18-7-4-12-24-16(18)2/h3,5-6,13,16,18,23H,4,7-12,14H2,1-2H3/t16-,18-/m1/s1
InChIKeyUEHPUTASYSMWPM-SJLPKXTDSA-N
MW331.46 g/mol
LogP2.71
Rot. Bonds3

About [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone

[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone (PubChem CID 129480129) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
PubChem CID129480129
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
SMILESCc1cccc(CC2(O)CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)c1
InChIInChI=1S/C20H29NO3/c1-15-5-3-6-17(13-15)14-20(23)8-10-21(11-9-20)19(22)18-7-4-12-24-16(18)2/h3,5-6,13,16,18,23H,4,7-12,14H2,1-2H3/t16-,18-/m1/s1
InChIKeyUEHPUTASYSMWPM-SJLPKXTDSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2S,3R)-2-methyloxan-3-yl]methanone
CID 129480128
2-(furan-3-yl)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 136539065
(3R)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 174969427
4-methyl-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 65084703
(3-fluoro-4-pyridinyl)-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 136539060
4,4-dimethyl-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 65085894
[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 136539054
2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166347774
1-[(3-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65090870
(3-methylphenyl)-[(4R)-1-[[(2R)-oxolan-2-yl]methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone
CID 124819663
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
2-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 109133498

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The IUPAC name of [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone (CID 129480129) is [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The canonical SMILES for [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone is Cc1cccc(CC2(O)CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)c1.
What is the InChIKey of [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The InChIKey is UEHPUTASYSMWPM-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H29NO3/c1-15-5-3-6-17(13-15)14-20(23)8-10-21(11-9-20)19(22)18-7-4-12-24-16(18)2/h3,5-6,13,16,18,23H,4,7-12,14H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone has a molecular weight of 331.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone is sourced from PubChem (CID 129480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).