methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate

C14H27NO3 — CID 79396577

IUPACmethyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC1(CO)CCCC(C)C1
InChIInChI=1S/C14H27NO3/c1-10-6-5-7-14(8-10,9-16)15-12(3)11(2)13(17)18-4/h10-12,15-16H,5-9H2,1-4H3
InChIKeyXUSFVLLSVUMMQR-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate

methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate (PubChem CID 79396577) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate
PubChem CID79396577
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC1(CO)CCCC(C)C1
InChIInChI=1S/C14H27NO3/c1-10-6-5-7-14(8-10,9-16)15-12(3)11(2)13(17)18-4/h10-12,15-16H,5-9H2,1-4H3
InChIKeyXUSFVLLSVUMMQR-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate (CID 79396577) is methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate is COC(=O)C(C)C(C)NC1(CO)CCCC(C)C1.
What is the InChIKey of methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate?
The InChIKey is XUSFVLLSVUMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-10-6-5-7-14(8-10,9-16)15-12(3)11(2)13(17)18-4/h10-12,15-16H,5-9H2,1-4H3.
What are the key properties of methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate?
methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate has a molecular weight of 257.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate is sourced from PubChem (CID 79396577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).