methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate

C17H25NO3 — CID 163718275

IUPACmethyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(O)C(CN(C)C)C1
InChIInChI=1S/C17H25NO3/c1-18(2)12-13-11-17(16(20)21-3,10-9-15(13)19)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyKPGGVDGVHJJULL-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.82
Rot. Bonds4

About methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate

methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate (PubChem CID 163718275) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
PubChem CID163718275
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(O)C(CN(C)C)C1
InChIInChI=1S/C17H25NO3/c1-18(2)12-13-11-17(16(20)21-3,10-9-15(13)19)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyKPGGVDGVHJJULL-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
CID 154198152
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate
CID 18789777
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
4-methoxy-1-phenylcyclohexane-1-carboxylic acid
CID 23294898
cis-methyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methyl-1-phenylcyclopentane-1-carboxylate
CID 10832748
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
CID 101061974
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
N-[(2-hydroxycyclohexyl)methyl]-1-phenylcyclobutane-1-carboxamide
CID 64929111
cis-(1R,3R)-3-acetamido-1-phenylcyclopentane-1-carboxylic acid
CID 815452
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate (CID 163718275) is methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate is COC(=O)C1(c2ccccc2)CCC(O)C(CN(C)C)C1.
What is the InChIKey of methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate?
The InChIKey is KPGGVDGVHJJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(2)12-13-11-17(16(20)21-3,10-9-15(13)19)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3.
What are the key properties of methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate?
methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 163718275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).