tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate

C17H29NO4 — CID 42603821

IUPACtert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CCCCCC(=O)CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18-12-7-10-14(19)8-5-4-6-9-15(20)11-13-18/h4-13H2,1-3H3
InChIKeyWDIAWZICMQJHSO-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.50
Rot. Bonds

About tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate

tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate (PubChem CID 42603821) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate
PubChem CID42603821
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CCCCCC(=O)CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18-12-7-10-14(19)8-5-4-6-9-15(20)11-13-18/h4-13H2,1-3H3
InChIKeyWDIAWZICMQJHSO-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate?
The IUPAC name of tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate (CID 42603821) is tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate?
The canonical SMILES for tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)CCCCCC(=O)CC1.
What is the InChIKey of tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate?
The InChIKey is WDIAWZICMQJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18-12-7-10-14(19)8-5-4-6-9-15(20)11-13-18/h4-13H2,1-3H3.
What are the key properties of tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate?
tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,10-dioxo-azacyclotridecane-1-carboxylate is sourced from PubChem (CID 42603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).