tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate

C13H25NO3 — CID 142653723

IUPACtert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CN)CCCCC1CO
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(9-14)7-5-4-6-10(13)8-15/h10,15H,4-9,14H2,1-3H3
InChIKeyCONAJJBDLIGDTK-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.46
Rot. Bonds3

About tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate

tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 142653723) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID142653723
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CN)CCCCC1CO
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(9-14)7-5-4-6-10(13)8-15/h10,15H,4-9,14H2,1-3H3
InChIKeyCONAJJBDLIGDTK-UHFFFAOYSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate (CID 142653723) is tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(CN)CCCCC1CO.
What is the InChIKey of tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is CONAJJBDLIGDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(9-14)7-5-4-6-10(13)8-15/h10,15H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(aminomethyl)-2-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 142653723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).