tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate

C21H37NO2 — CID 134999460

IUPACtert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCCCCCC12CC=CC2
InChIInChI=1S/C21H37NO2/c1-20(2,3)24-19(23)22-18-14-10-8-6-4-5-7-9-11-15-21(22)16-12-13-17-21/h12-13H,4-11,14-18H2,1-3H3
InChIKeyCGSAAEKAABAHQW-UHFFFAOYSA-N
MW335.53 g/mol
LogP6.23
Rot. Bonds

About tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate

tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate (PubChem CID 134999460) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate
PubChem CID134999460
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Nametert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCCCCCC12CC=CC2
InChIInChI=1S/C21H37NO2/c1-20(2,3)24-19(23)22-18-14-10-8-6-4-5-7-9-11-15-21(22)16-12-13-17-21/h12-13H,4-11,14-18H2,1-3H3
InChIKeyCGSAAEKAABAHQW-UHFFFAOYSA-N
XLogP6.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 6-azaspiro[4.5]dec-2-ene-6-carboxylate
CID 12115262
1,1-Dimethylethyl 1-azaspiro(4.4)non-7-ene-1-carboxylate
CID 25156044
Tert-butyl 6-azaspiro[4.6]undec-2-ene-6-carboxylate
CID 135000914
tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935851
tert-butyl (Z)-2-(3-cyclohexylallyl)pyrrolidine-1-carboxylate
CID 156025023
tert-butyl (E)-2-(5,9-dimethyldeca-2,8-dien-1-yl)pyrrolidine-1-carboxylate
CID 156025032
tert-butyl (Z)-2-(5,9-dimethyldeca-2,8-dien-1-yl)pyrrolidine-1-carboxylate
CID 156025035
tert-butyl (E)-2-(3-cyclohexylallyl)pyrrolidine-1-carboxylate
CID 156025045
Tert-butyl 1-azaspiro[4.5]dec-6-ene-1-carboxylate
CID 162400223
Tert-butyl 2-(3-cyclopenta-2,4-dien-1-ylpropyl)piperidine-1-carboxylate
CID 23521543
N-tert-Butoxycarbonyl-(3-cyclohex-3-enyl-propyl)-carbamic acid tert-butyl ester
CID 66707503
tert-butyl N-[(2E)-cyclooct-2-en-1-yl]-N-(2,2-dimethylpropyl)carbamate
CID 122495761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate?
The IUPAC name of tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate (CID 134999460) is tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate.
What is the SMILES notation for tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate?
The canonical SMILES for tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate is CC(C)(C)OC(=O)N1CCCCCCCCCCCC12CC=CC2.
What is the InChIKey of tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate?
The InChIKey is CGSAAEKAABAHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-20(2,3)24-19(23)22-18-14-10-8-6-4-5-7-9-11-15-21(22)16-12-13-17-21/h12-13H,4-11,14-18H2,1-3H3.
What are the key properties of tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate?
tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate has a molecular weight of 335.53 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-azaspiro[4.12]heptadec-2-ene-6-carboxylate is sourced from PubChem (CID 134999460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).