4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid

C15H27NO3 — CID 63705687

IUPAC4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(C)CC2CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-11-3-4-13(15(17)18)14(9-11)16(2)10-12-5-7-19-8-6-12/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyOSMIBYKHANZIPN-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.23
Rot. Bonds4

About 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid

4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63705687) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63705687
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(C)CC2CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-11-3-4-13(15(17)18)14(9-11)16(2)10-12-5-7-19-8-6-12/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyOSMIBYKHANZIPN-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid (CID 63705687) is 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N(C)CC2CCOCC2)C1.
What is the InChIKey of 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OSMIBYKHANZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11-3-4-13(15(17)18)14(9-11)16(2)10-12-5-7-19-8-6-12/h11-14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid?
4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63705687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).