tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate

C17H29NO3 — CID 135018057

IUPACtert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCCCCCCCCC1=O
InChIInChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-14-12-10-8-6-4-5-7-9-11-13-15(18)19/h10,12H,4-9,11,13-14H2,1-3H3
InChIKeyKVWRUZOKQHKSKC-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.44
Rot. Bonds

About tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate

tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate (PubChem CID 135018057) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate
PubChem CID135018057
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCCCCCCCCC1=O
InChIInChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-14-12-10-8-6-4-5-7-9-11-13-15(18)19/h10,12H,4-9,11,13-14H2,1-3H3
InChIKeyKVWRUZOKQHKSKC-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate (CID 135018057) is tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate is CC(C)(C)OC(=O)N1CC=CCCCCCCCCC1=O.
What is the InChIKey of tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate?
The InChIKey is KVWRUZOKQHKSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-14-12-10-8-6-4-5-7-9-11-13-15(18)19/h10,12H,4-9,11,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate?
tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate is sourced from PubChem (CID 135018057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).