1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid

C17H25NO3 — CID 79635261

IUPAC1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cccc(OC2CCCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-16(2,3)12-6-4-7-13(10-12)21-14-8-5-9-17(18,11-14)15(19)20/h4,6-7,10,14H,5,8-9,11,18H2,1-3H3,(H,19,20)
InChIKeyIZZIRYFUUMTCCD-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.09
Rot. Bonds3

About 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid

1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid (PubChem CID 79635261) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid
PubChem CID79635261
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cccc(OC2CCCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-16(2,3)12-6-4-7-13(10-12)21-14-8-5-9-17(18,11-14)15(19)20/h4,6-7,10,14H,5,8-9,11,18H2,1-3H3,(H,19,20)
InChIKeyIZZIRYFUUMTCCD-UHFFFAOYSA-N
XLogP3.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 79637262
1-amino-3-(3-tert-butylphenoxy)cyclopentane-1-carboxamide
CID 79649390
1-amino-3-[3-(dimethylamino)phenoxy]cyclopentane-1-carboxylic acid
CID 79648268
1-amino-3-[3-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
CID 79649114
1-amino-3-[3-(hydroxymethyl)phenoxy]cyclohexane-1-carboxamide
CID 79637537
(1-amino-3-methylcyclohexyl)-(3-cyclopropyloxyphenyl)methanone
CID 114523783
(1-aminocyclobutyl)-(3-cyclopropyloxyphenyl)methanone
CID 114523853
methyl 1-amino-3-(3-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79648378
3-(3-tert-butylphenoxy)-N-methylcyclohexan-1-amine
CID 79618131
[1-amino-3-(3-ethoxyphenoxy)cyclohexyl]methanol
CID 79640484
1-(3-cyclopropyloxyphenyl)-1-phenylethanol
CID 114520749
1-(cyclopropylamino)-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 79635234

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid (CID 79635261) is 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid is CC(C)(C)c1cccc(OC2CCCC(N)(C(=O)O)C2)c1.
What is the InChIKey of 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid?
The InChIKey is IZZIRYFUUMTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2,3)12-6-4-7-13(10-12)21-14-8-5-9-17(18,11-14)15(19)20/h4,6-7,10,14H,5,8-9,11,18H2,1-3H3,(H,19,20).
What are the key properties of 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid?
1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-tert-butylphenoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).