3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid

C15H27NO3 — CID 55242439

IUPAC3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
SMILESCC1CCCC(N(C)CC2(C(=O)O)CCCOC2)C1
InChIInChI=1S/C15H27NO3/c1-12-5-3-6-13(9-12)16(2)10-15(14(17)18)7-4-8-19-11-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyUELUDPMAGLYTHR-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.38
Rot. Bonds4

About 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid

3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid (PubChem CID 55242439) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
PubChem CID55242439
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
SMILESCC1CCCC(N(C)CC2(C(=O)O)CCCOC2)C1
InChIInChI=1S/C15H27NO3/c1-12-5-3-6-13(9-12)16(2)10-15(14(17)18)7-4-8-19-11-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyUELUDPMAGLYTHR-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid (CID 55242439) is 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid is CC1CCCC(N(C)CC2(C(=O)O)CCCOC2)C1.
What is the InChIKey of 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid?
The InChIKey is UELUDPMAGLYTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-12-5-3-6-13(9-12)16(2)10-15(14(17)18)7-4-8-19-11-15/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid?
3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 55242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).