3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C17H31NO3 — CID 79634611

IUPAC3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(OC2CCCC(NC(C)C)(C(=O)O)C2)C1
InChIInChI=1S/C17H31NO3/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyFHLGEYAEHZZMPO-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.35
Rot. Bonds5

About 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634611) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79634611
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(OC2CCCC(NC(C)C)(C(=O)O)C2)C1
InChIInChI=1S/C17H31NO3/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20)
InChIKeyFHLGEYAEHZZMPO-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634839
3-(2,2-difluoroethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 82005503
1-(propan-2-ylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637327
3-(3-ethylcyclohexyl)oxy-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637128
1-amino-3-(3-methylcyclohexyl)oxycyclohexane-1-carboxamide
CID 79638218
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
1-[(1-amino-1-oxopropan-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114988539
1-[(3-methylcyclohexyl)amino]cyclobutane-1-carboxylic acid
CID 81167297
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315
3-(2,4-dimethylpiperidin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79651689
[3-(3-methylcyclohexyl)oxy-1-(propylamino)cyclohexyl]methanol
CID 79640737
1-(3-methylcyclohexyl)oxycyclopentane-1-carboxylic acid
CID 114988328

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79634611) is 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC1CCCC(OC2CCCC(NC(C)C)(C(=O)O)C2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is FHLGEYAEHZZMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)18-17(16(19)20)9-5-8-15(11-17)21-14-7-4-6-13(3)10-14/h12-15,18H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)oxy-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).