methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H25N3O6 — CID 25068265

IUPACmethyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O6/c1-12-20(13(2)32-25-12)16-9-15-5-6-17(21(16)22(27)29-3)26(15)23(28)24-10-14-4-7-18-19(8-14)31-11-30-18/h4,7-8,15,17H,5-6,9-11H2,1-3H3,(H,24,28)/t15-,17+/m0/s1
InChIKeyPDCQIEGOYIHVRS-DOTOQJQBSA-N
MW439.47 g/mol
LogP3.09
Rot. Bonds4

About methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068265) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068265
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namemethyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O6/c1-12-20(13(2)32-25-12)16-9-15-5-6-17(21(16)22(27)29-3)26(15)23(28)24-10-14-4-7-18-19(8-14)31-11-30-18/h4,7-8,15,17H,5-6,9-11H2,1-3H3,(H,24,28)/t15-,17+/m0/s1
InChIKeyPDCQIEGOYIHVRS-DOTOQJQBSA-N
XLogP3.09
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-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 methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068265) is methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PDCQIEGOYIHVRS-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-12-20(13(2)32-25-12)16-9-15-5-6-17(21(16)22(27)29-3)26(15)23(28)24-10-14-4-7-18-19(8-14)31-11-30-18/h4,7-8,15,17H,5-6,9-11H2,1-3H3,(H,24,28)/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).