1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

C13H25NO3 — CID 57200441

IUPAC1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NC(C)O)(C(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-8(2)11-6-5-9(3)7-13(11,12(16)17)14-10(4)15/h8-11,14-15H,5-7H2,1-4H3,(H,16,17)
InChIKeyRPFNMRFRTXLGJD-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.83
Rot. Bonds4

About 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 57200441) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID57200441
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NC(C)O)(C(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-8(2)11-6-5-9(3)7-13(11,12(16)17)14-10(4)15/h8-11,14-15H,5-7H2,1-4H3,(H,16,17)
InChIKeyRPFNMRFRTXLGJD-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 55027769
1-(butan-2-ylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 54908142
1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66189204
ethyl 1-(ethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 54918720
ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 54918638
5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carboxamide
CID 61005628
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66599643
2-[5-methyl-1-(methylamino)-2-propan-2-ylcyclohexyl]acetic acid
CID 65236938
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
[1-(butan-2-ylamino)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 61048406

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 57200441) is 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is CC1CCC(C(C)C)C(NC(C)O)(C(=O)O)C1.
What is the InChIKey of 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is RPFNMRFRTXLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-8(2)11-6-5-9(3)7-13(11,12(16)17)14-10(4)15/h8-11,14-15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).