methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate

C20H29NO3 — CID 154198152

IUPACmethyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(O)C(CN2CCCCC2)C1
InChIInChI=1S/C20H29NO3/c1-24-19(23)20(17-8-4-2-5-9-17)11-10-18(22)16(14-20)15-21-12-6-3-7-13-21/h2,4-5,8-9,16,18,22H,3,6-7,10-15H2,1H3
InChIKeyODIHOJNDEJOBSY-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate

methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 154198152) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
PubChem CID154198152
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(O)C(CN2CCCCC2)C1
InChIInChI=1S/C20H29NO3/c1-24-19(23)20(17-8-4-2-5-9-17)11-10-18(22)16(14-20)15-21-12-6-3-7-13-21/h2,4-5,8-9,16,18,22H,3,6-7,10-15H2,1H3
InChIKeyODIHOJNDEJOBSY-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
CID 163718275
methyl 1-phenyl-2-(piperidin-1-ylmethyl)cyclobutane-1-carboxylate
CID 70277896
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
CID 86839651
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate
CID 18789777
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
4-methoxy-1-phenylcyclohexane-1-carboxylic acid
CID 23294898
[(2R)-1-methylpiperidin-2-yl]methyl 1-phenylcyclohexane-1-carboxylate
CID 46213709
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
methyl 1-[(2R)-oxolane-2-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362626

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate (CID 154198152) is methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate is COC(=O)C1(c2ccccc2)CCC(O)C(CN2CCCCC2)C1.
What is the InChIKey of methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is ODIHOJNDEJOBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-24-19(23)20(17-8-4-2-5-9-17)11-10-18(22)16(14-20)15-21-12-6-3-7-13-21/h2,4-5,8-9,16,18,22H,3,6-7,10-15H2,1H3.
What are the key properties of methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate?
methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 154198152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).