tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate

C17H31NO2 — CID 101115967

IUPACtert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCCCCCCC1
InChIInChI=1S/C17H31NO2/c1-17(2,3)20-16(19)18-14-12-10-8-6-4-5-7-9-11-13-15-18/h12,14H,4-11,13,15H2,1-3H3/b14-12-
InChIKeyISWWTBDZNVRABW-OWBHPGMISA-N
MW281.44 g/mol
LogP5.26
Rot. Bonds

About tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate

tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate (PubChem CID 101115967) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate
PubChem CID101115967
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCCCCCCC1
InChIInChI=1S/C17H31NO2/c1-17(2,3)20-16(19)18-14-12-10-8-6-4-5-7-9-11-13-15-18/h12,14H,4-11,13,15H2,1-3H3/b14-12-
InChIKeyISWWTBDZNVRABW-OWBHPGMISA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate?
The IUPAC name of tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate (CID 101115967) is tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate?
The canonical SMILES for tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate is CC(C)(C)OC(=O)N1/C=C\CCCCCCCCCC1.
What is the InChIKey of tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate?
The InChIKey is ISWWTBDZNVRABW-OWBHPGMISA-N. The full InChI is InChI=1S/C17H31NO2/c1-17(2,3)20-16(19)18-14-12-10-8-6-4-5-7-9-11-13-15-18/h12,14H,4-11,13,15H2,1-3H3/b14-12-.
What are the key properties of tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate?
tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate is sourced from PubChem (CID 101115967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).