methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate

C14H27NO3 — CID 103249119

IUPACmethyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate
SMILESCCCCC(NC1(CO)CCCCC1)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-3-4-8-12(13(17)18-2)15-14(11-16)9-6-5-7-10-14/h12,15-16H,3-11H2,1-2H3
InChIKeyPILJOYTZRHYYNS-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.00
Rot. Bonds7

About methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate

methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate (PubChem CID 103249119) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate
PubChem CID103249119
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate
SMILESCCCCC(NC1(CO)CCCCC1)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-3-4-8-12(13(17)18-2)15-14(11-16)9-6-5-7-10-14/h12,15-16H,3-11H2,1-2H3
InChIKeyPILJOYTZRHYYNS-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate?
The IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate (CID 103249119) is methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate is CCCCC(NC1(CO)CCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate?
The InChIKey is PILJOYTZRHYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-4-8-12(13(17)18-2)15-14(11-16)9-6-5-7-10-14/h12,15-16H,3-11H2,1-2H3.
What are the key properties of methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate?
methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate has a molecular weight of 257.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(hydroxymethyl)cyclohexyl]amino]hexanoate is sourced from PubChem (CID 103249119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).