ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C12H17NO3 — CID 10751566

IUPACethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(C(C)=O)[C@H]1CC2
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)13-9-4-6-10(8(2)14)11(13)7-5-9/h6,9,11H,3-5,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyPIFOIAJHNPWKJA-MWLCHTKSSA-N
MW223.27 g/mol
LogP1.89
Rot. Bonds2

About ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10751566) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10751566
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(C(C)=O)[C@H]1CC2
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)13-9-4-6-10(8(2)14)11(13)7-5-9/h6,9,11H,3-5,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyPIFOIAJHNPWKJA-MWLCHTKSSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,5S)-2-acetyl-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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10751566) is ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1[C@@H]2CC=C(C(C)=O)[C@H]1CC2.
What is the InChIKey of ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is PIFOIAJHNPWKJA-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(15)13-9-4-6-10(8(2)14)11(13)7-5-9/h6,9,11H,3-5,7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10751566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).