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

C18H35NO3 — CID 139302093

IUPACtert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate
SMILESCC1(O)CCCCCCCN(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C18H35NO3/c1-17(2,3)22-16(20)19-14-10-7-5-6-8-12-18(4,21)13-9-11-15-19/h21H,5-15H2,1-4H3
InChIKeyUSRRQWVARQRDJS-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.50
Rot. Bonds

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

tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate (PubChem CID 139302093) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate
PubChem CID139302093
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Nametert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate
SMILESCC1(O)CCCCCCCN(C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C18H35NO3/c1-17(2,3)22-16(20)19-14-10-7-5-6-8-12-18(4,21)13-9-11-15-19/h21H,5-15H2,1-4H3
InChIKeyUSRRQWVARQRDJS-UHFFFAOYSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.50
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-azacyclotridecane-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate (CID 139302093) is tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate is CC1(O)CCCCCCCN(C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate?
The InChIKey is USRRQWVARQRDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-17(2,3)22-16(20)19-14-10-7-5-6-8-12-18(4,21)13-9-11-15-19/h21H,5-15H2,1-4H3.
What are the key properties of tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate?
tert-butyl 6-hydroxy-6-methyl-azacyclotridecane-1-carboxylate has a molecular weight of 313.48 g/mol, XLogP of 4.50, 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-azacyclotridecane-1-carboxylate is sourced from PubChem (CID 139302093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).