tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H31NO2 — CID 171970590

IUPACtert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)c1cccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO2/c1-15(2)16-8-6-9-17(12-16)18-13-19-10-7-11-20(14-18)23(19)21(24)25-22(3,4)5/h6,8-9,12-13,15,19-20H,7,10-11,14H2,1-5H3
InChIKeyIWTCDCVDZFIYMR-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.76
Rot. Bonds2

About tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970590) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970590
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Nametert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)c1cccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO2/c1-15(2)16-8-6-9-17(12-16)18-13-19-10-7-11-20(14-18)23(19)21(24)25-22(3,4)5/h6,8-9,12-13,15,19-20H,7,10-11,14H2,1-5H3
InChIKeyIWTCDCVDZFIYMR-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969306
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969883
tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
CID 171972602
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970590) is tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)c1cccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is IWTCDCVDZFIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-15(2)16-8-6-9-17(12-16)18-13-19-10-7-11-20(14-18)23(19)21(24)25-22(3,4)5/h6,8-9,12-13,15,19-20H,7,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).