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

C18H23NO3 — CID 171973422

IUPACtert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(O)c3)CC1CC2
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-14-7-8-15(19)10-13(9-14)12-5-4-6-16(20)11-12/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3
InChIKeyRTCCTVSUXNIIIP-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.95
Rot. Bonds1

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

tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171973422) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171973422
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(O)c3)CC1CC2
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-14-7-8-15(19)10-13(9-14)12-5-4-6-16(20)11-12/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3
InChIKeyRTCCTVSUXNIIIP-UHFFFAOYSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-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 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
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-(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-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171973422) is tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccc(O)c3)CC1CC2.
What is the InChIKey of tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is RTCCTVSUXNIIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-14-7-8-15(19)10-13(9-14)12-5-4-6-16(20)11-12/h4-6,9,11,14-15,20H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).