3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid

C12H23NO3 — CID 65052245

IUPAC3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid
SMILESCC1(C)CCC(CN)(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-11(2)4-6-12(9-13,7-5-11)16-8-3-10(14)15/h3-9,13H2,1-2H3,(H,14,15)
InChIKeyBUEZOOBCWQYYJC-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.78
Rot. Bonds5

About 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid

3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid (PubChem CID 65052245) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid
PubChem CID65052245
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid
SMILESCC1(C)CCC(CN)(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-11(2)4-6-12(9-13,7-5-11)16-8-3-10(14)15/h3-9,13H2,1-2H3,(H,14,15)
InChIKeyBUEZOOBCWQYYJC-UHFFFAOYSA-N
XLogP1.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid?
The IUPAC name of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid (CID 65052245) is 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid?
The canonical SMILES for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid is CC1(C)CCC(CN)(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid?
The InChIKey is BUEZOOBCWQYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2)4-6-12(9-13,7-5-11)16-8-3-10(14)15/h3-9,13H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid?
3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropanoic acid is sourced from PubChem (CID 65052245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).