(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene

C16H21NO3 — CID 11666273

IUPAC(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cc(N2[C@@H]3CC=C[C@H]2CC3)cc(OC)c1OC
InChIInChI=1S/C16H21NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-5-4-6-12(17)8-7-11/h4-5,9-12H,6-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyBBBODRFDLPAPDF-NWDGAFQWSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds4

About (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene

(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 11666273) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID11666273
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cc(N2[C@@H]3CC=C[C@H]2CC3)cc(OC)c1OC
InChIInChI=1S/C16H21NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-5-4-6-12(17)8-7-11/h4-5,9-12H,6-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyBBBODRFDLPAPDF-NWDGAFQWSA-N
XLogP3.01
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 11666273) is (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene is COc1cc(N2[C@@H]3CC=C[C@H]2CC3)cc(OC)c1OC.
What is the InChIKey of (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is BBBODRFDLPAPDF-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-5-4-6-12(17)8-7-11/h4-5,9-12H,6-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 275.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 11666273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).