tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate

C16H34N2O3 — CID 91322046

IUPACtert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate
SMILESCNCCCCCCC(C)(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O3/c1-15(2,3)21-14(19)18(6)13-16(4,20)11-9-7-8-10-12-17-5/h17,20H,7-13H2,1-6H3
InChIKeyGJPFOWJVFAVCMA-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.77
Rot. Bonds9

About tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate

tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate (PubChem CID 91322046) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate
PubChem CID91322046
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Nametert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate
SMILESCNCCCCCCC(C)(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O3/c1-15(2,3)21-14(19)18(6)13-16(4,20)11-9-7-8-10-12-17-5/h17,20H,7-13H2,1-6H3
InChIKeyGJPFOWJVFAVCMA-UHFFFAOYSA-N
XLogP2.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate (CID 91322046) is tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate is CNCCCCCCC(C)(O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate?
The InChIKey is GJPFOWJVFAVCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O3/c1-15(2,3)21-14(19)18(6)13-16(4,20)11-9-7-8-10-12-17-5/h17,20H,7-13H2,1-6H3.
What are the key properties of tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate?
tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate has a molecular weight of 302.46 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-methyl-8-(methylamino)octyl]-N-methylcarbamate is sourced from PubChem (CID 91322046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).