4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H27NO4 — CID 106498802

IUPAC4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(CCOCC1CC1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H27NO4/c1-16(8-9-20-10-12-2-3-12)11-15(19)6-4-13(5-7-15)14(17)18/h12-13,19H,2-11H2,1H3,(H,17,18)
InChIKeyLPTMSTYGWRTOTI-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.35
Rot. Bonds8

About 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498802) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498802
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(CCOCC1CC1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H27NO4/c1-16(8-9-20-10-12-2-3-12)11-15(19)6-4-13(5-7-15)14(17)18/h12-13,19H,2-11H2,1H3,(H,17,18)
InChIKeyLPTMSTYGWRTOTI-UHFFFAOYSA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498479
Ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498641
Ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
Ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 107480840
4-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107480841
4-Hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107480922
Ethyl 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 113841875
4-[2-(Diethylamino)ethoxy]cyclohexane-1-carboxylic acid
CID 22718136
4-[(2-Methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[5.5]undecane-9-carboxylic acid
CID 176100904
4-[2-(Cyclopropylmethoxy)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 80322641
4-[(Dimethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105453591
4-Hydroxy-4-[[3-(2-methylpropoxy)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 105682194

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498802) is 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CN(CCOCC1CC1)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is LPTMSTYGWRTOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-16(8-9-20-10-12-2-3-12)11-15(19)6-4-13(5-7-15)14(17)18/h12-13,19H,2-11H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).