methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate

C12H23NO3 — CID 65051218

IUPACmethyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO3/c1-10-3-6-12(9-13,7-4-10)16-8-5-11(14)15-2/h10H,3-9,13H2,1-2H3
InChIKeyDDFAOEQXTYHCAT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate

methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate (PubChem CID 65051218) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
PubChem CID65051218
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO3/c1-10-3-6-12(9-13,7-4-10)16-8-5-11(14)15-2/h10H,3-9,13H2,1-2H3
InChIKeyDDFAOEQXTYHCAT-UHFFFAOYSA-N
XLogP1.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate?
The IUPAC name of methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate (CID 65051218) is methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate is COC(=O)CCOC1(CN)CCC(C)CC1.
What is the InChIKey of methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate?
The InChIKey is DDFAOEQXTYHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10-3-6-12(9-13,7-4-10)16-8-5-11(14)15-2/h10H,3-9,13H2,1-2H3.
What are the key properties of methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate?
methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate has a molecular weight of 229.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate is sourced from PubChem (CID 65051218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).