3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid

C11H21NO3 — CID 65052643

IUPAC3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid
SMILESCC1CCCC(CN)(OCCC(=O)O)C1
InChIInChI=1S/C11H21NO3/c1-9-3-2-5-11(7-9,8-12)15-6-4-10(13)14/h9H,2-8,12H2,1H3,(H,13,14)
InChIKeyRCSLEQASTVDTRW-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.39
Rot. Bonds5

About 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid

3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid (PubChem CID 65052643) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid
PubChem CID65052643
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid
SMILESCC1CCCC(CN)(OCCC(=O)O)C1
InChIInChI=1S/C11H21NO3/c1-9-3-2-5-11(7-9,8-12)15-6-4-10(13)14/h9H,2-8,12H2,1H3,(H,13,14)
InChIKeyRCSLEQASTVDTRW-UHFFFAOYSA-N
XLogP1.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid?
The IUPAC name of 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid (CID 65052643) is 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid?
The canonical SMILES for 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid is CC1CCCC(CN)(OCCC(=O)O)C1.
What is the InChIKey of 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid?
The InChIKey is RCSLEQASTVDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9-3-2-5-11(7-9,8-12)15-6-4-10(13)14/h9H,2-8,12H2,1H3,(H,13,14).
What are the key properties of 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid?
3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-3-methylcyclohexyl]oxypropanoic acid is sourced from PubChem (CID 65052643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).