tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H23NO2 — CID 171972567

IUPACtert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC#Cc1ccc(C2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H23NO2/c1-5-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)21(17)19(22)23-20(2,3)4/h1,6-9,12,17-18H,10-11,13H2,2-4H3
InChIKeyMGMCVNUBGKWRHT-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171972567) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171972567
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC#Cc1ccc(C2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H23NO2/c1-5-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)21(17)19(22)23-20(2,3)4/h1,6-9,12,17-18H,10-11,13H2,2-4H3
InChIKeyMGMCVNUBGKWRHT-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171972567) is tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C#Cc1ccc(C2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is MGMCVNUBGKWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-5-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)21(17)19(22)23-20(2,3)4/h1,6-9,12,17-18H,10-11,13H2,2-4H3.
What are the key properties of tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171972567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).