tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C24H29NO2 — CID 171969249

IUPACtert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1ccc2ccccc2c1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO2/c1-16-12-13-17-8-5-6-11-21(17)22(16)18-14-19-9-7-10-20(15-18)25(19)23(26)27-24(2,3)4/h5-6,8,11-14,19-20H,7,9-10,15H2,1-4H3
InChIKeyJLQDNQFFUXVWTB-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.09
Rot. Bonds1

About tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969249) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969249
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1ccc2ccccc2c1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO2/c1-16-12-13-17-8-5-6-11-21(17)22(16)18-14-19-9-7-10-20(15-18)25(19)23(26)27-24(2,3)4/h5-6,8,11-14,19-20H,7,9-10,15H2,1-4H3
InChIKeyJLQDNQFFUXVWTB-UHFFFAOYSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969979
tert-butyl 3-dibenzofuran-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967713
tert-butyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970394
tert-butyl 3-(2-phenoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967884
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969249) is tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1ccc2ccccc2c1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JLQDNQFFUXVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-16-12-13-17-8-5-6-11-21(17)22(16)18-14-19-9-7-10-20(15-18)25(19)23(26)27-24(2,3)4/h5-6,8,11-14,19-20H,7,9-10,15H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).