tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate

C17H33NO3 — CID 139299170

IUPACtert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate
SMILESCC1(O)CCCCCCN(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C17H33NO3/c1-16(2,3)21-15(19)18-13-9-6-5-7-11-17(4,20)12-8-10-14-18/h20H,5-14H2,1-4H3
InChIKeyBSAJHKNXDHOHGF-UHFFFAOYSA-N
MW299.45 g/mol
LogP4.11
Rot. Bonds

About tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate

tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate (PubChem CID 139299170) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate
PubChem CID139299170
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nametert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate
SMILESCC1(O)CCCCCCN(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C17H33NO3/c1-16(2,3)21-15(19)18-13-9-6-5-7-11-17(4,20)12-8-10-14-18/h20H,5-14H2,1-4H3
InChIKeyBSAJHKNXDHOHGF-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate (CID 139299170) is tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate is CC1(O)CCCCCCN(C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate?
The InChIKey is BSAJHKNXDHOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-16(2,3)21-15(19)18-13-9-6-5-7-11-17(4,20)12-8-10-14-18/h20H,5-14H2,1-4H3.
What are the key properties of tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate?
tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate has a molecular weight of 299.45 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-6-methyl-azacyclododecane-1-carboxylate is sourced from PubChem (CID 139299170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).