tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate

C14H21NO2 — CID 72990834

IUPACtert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC1CC=CC2
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-4-5-8-12(15)10-6-9-11/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyIKYZHBTVHFGGMV-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.27
Rot. Bonds

About tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate

tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate (PubChem CID 72990834) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
PubChem CID72990834
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC1CC=CC2
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-4-5-8-12(15)10-6-9-11/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyIKYZHBTVHFGGMV-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 8-methyl-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 73040298
N-t-butoxycarbonyl-8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene
CID 73050129
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
N-Boc-2-(cis-1-Propenyl)Piperidine
CID 67498933
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
CID 66890851
tert-butyl (3R)-3-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172254893
tert-butyl 3-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175756598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The IUPAC name of tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate (CID 72990834) is tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate.
What is the SMILES notation for tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The canonical SMILES for tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate is CC(C)(C)OC(=O)N1C2C=CCC1CC=CC2.
What is the InChIKey of tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The InChIKey is IKYZHBTVHFGGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-11-7-4-5-8-12(15)10-6-9-11/h4-6,9,11-12H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate is sourced from PubChem (CID 72990834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).