3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid

C13H23NO3 — CID 65066194

IUPAC3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CC(NC2CCCC(C(=O)O)C2)CCO1
InChIInChI=1S/C13H23NO3/c1-9-7-12(5-6-17-9)14-11-4-2-3-10(8-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16)
InChIKeyBNAGXACDNNRTOH-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.79
Rot. Bonds3

About 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid

3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 65066194) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID65066194
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CC(NC2CCCC(C(=O)O)C2)CCO1
InChIInChI=1S/C13H23NO3/c1-9-7-12(5-6-17-9)14-11-4-2-3-10(8-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16)
InChIKeyBNAGXACDNNRTOH-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid (CID 65066194) is 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid is CC1CC(NC2CCCC(C(=O)O)C2)CCO1.
What is the InChIKey of 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BNAGXACDNNRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-7-12(5-6-17-9)14-11-4-2-3-10(8-11)13(15)16/h9-12,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid?
3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 241.33 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 3-[(2-methyloxan-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65066194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).