methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate

C14H27NO3 — CID 79123304

IUPACmethyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-13(2,3)10-5-7-14(9-15,8-6-10)11(16)12(17)18-4/h10-11,16H,5-9,15H2,1-4H3
InChIKeyJBXFAUFJWZJELD-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.70
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate

methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate (PubChem CID 79123304) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
PubChem CID79123304
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-13(2,3)10-5-7-14(9-15,8-6-10)11(16)12(17)18-4/h10-11,16H,5-9,15H2,1-4H3
InChIKeyJBXFAUFJWZJELD-UHFFFAOYSA-N
XLogP1.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
CID 79123755
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-methoxyethanol
CID 112752648
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-ethylbutan-1-ol
CID 79138435
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]octan-1-ol
CID 79124774
[1-(aminomethyl)-4-methylcyclohexyl]-(4-tert-butylcyclohexyl)methanol
CID 104576136
[1-(aminomethyl)cyclopentyl]-(4-tert-butylcyclohexyl)methanol
CID 104576140
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
CID 66096622
[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
CID 107133817
methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate
CID 65052721
ethyl 2-[1-(aminomethyl)-4-ethylcyclohexyl]-2-hydroxyacetate
CID 79125049
1-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxy-3-methylbutan-1-ol
CID 106676604
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate (CID 79123304) is methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate is COC(=O)C(O)C1(CN)CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate?
The InChIKey is JBXFAUFJWZJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-13(2,3)10-5-7-14(9-15,8-6-10)11(16)12(17)18-4/h10-11,16H,5-9,15H2,1-4H3.
What are the key properties of methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate?
methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate has a molecular weight of 257.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate is sourced from PubChem (CID 79123304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).