methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate

C16H23NO4 — CID 79634581

IUPACmethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-17-16(15(19)20-2)9-3-4-14(10-16)21-13-7-5-12(11-18)6-8-13/h5-8,14,17-18H,3-4,9-11H2,1-2H3
InChIKeyNIAICTZXXQLDAR-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate

methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79634581) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79634581
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-17-16(15(19)20-2)9-3-4-14(10-16)21-13-7-5-12(11-18)6-8-13/h5-8,14,17-18H,3-4,9-11H2,1-2H3
InChIKeyNIAICTZXXQLDAR-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79646696
methyl 3-(3-ethylphenoxy)-1-(methylamino)cyclohexane-1-carboxylate
CID 79634921
methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate
CID 79635434
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79646691
methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate
CID 79635107
methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79648403
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649579
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
methyl 1-[[4-(hydroxymethyl)phenyl]methylamino]cyclopentane-1-carboxylate
CID 110009645
methyl 3-[2,2-dimethylpropyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79641955
3-[3-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxamide
CID 79648806

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate (CID 79634581) is methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is NIAICTZXXQLDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-17-16(15(19)20-2)9-3-4-14(10-16)21-13-7-5-12(11-18)6-8-13/h5-8,14,17-18H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate?
methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).