1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid

C12H23NO3 — CID 79637762

IUPAC1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-9-6-5-7-12(8-9,13-4)10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyYSNYZFPRBWBNAT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.79
Rot. Bonds3

About 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid

1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 79637762) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
PubChem CID79637762
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-9-6-5-7-12(8-9,13-4)10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyYSNYZFPRBWBNAT-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 79648508
1-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
CID 79637616
3-(cyclopentylmethoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637509
3-(3-ethylcyclohexyl)oxy-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637128
1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637773
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 103180113
1-amino-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 45026971
methyl 1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
CID 79648507
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79638073
1-(cyclopropylmethylamino)-3-methoxycyclohexane-1-carboxylic acid
CID 106873087
1-(methylamino)-3-(oxetan-3-yloxy)cyclohexane-1-carboxamide
CID 102607420

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid (CID 79637762) is 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(OC(C)(C)C)C1.
What is the InChIKey of 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is YSNYZFPRBWBNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)16-9-6-5-7-12(8-9,13-4)10(14)15/h9,13H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).