tert-butyl azocane-1-carboxylate

C12H23NO2 — CID 63788483

IUPACtert-butyl azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-10H2,1-3H3
InChIKeyUEWODFSYTXWRGB-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.19
Rot. Bonds

About tert-butyl azocane-1-carboxylate

tert-butyl azocane-1-carboxylate (PubChem CID 63788483) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl azocane-1-carboxylate
PubChem CID63788483
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-10H2,1-3H3
InChIKeyUEWODFSYTXWRGB-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl azocane-1-carboxylate?
The IUPAC name of tert-butyl azocane-1-carboxylate (CID 63788483) is tert-butyl azocane-1-carboxylate.
What is the SMILES notation for tert-butyl azocane-1-carboxylate?
The canonical SMILES for tert-butyl azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCCC1.
What is the InChIKey of tert-butyl azocane-1-carboxylate?
The InChIKey is UEWODFSYTXWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl azocane-1-carboxylate?
tert-butyl azocane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azocane-1-carboxylate is sourced from PubChem (CID 63788483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).