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

C19H23NO4 — CID 134918421

IUPACmethyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3c(c2)OC(C)(C)O3)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C19H23NO4/c1-19(2)23-15-8-5-11(9-16(15)24-19)13-10-12-6-7-14(20(12)3)17(13)18(21)22-4/h5,8-9,12,14H,6-7,10H2,1-4H3/t12-,14+/m0/s1
InChIKeyURLMJPDSYJJPIK-GXTWGEPZSA-N
MW329.40 g/mol
LogP2.99
Rot. Bonds2

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

methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 134918421) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID134918421
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3c(c2)OC(C)(C)O3)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C19H23NO4/c1-19(2)23-15-8-5-11(9-16(15)24-19)13-10-12-6-7-14(20(12)3)17(13)18(21)22-4/h5,8-9,12,14H,6-7,10H2,1-4H3/t12-,14+/m0/s1
InChIKeyURLMJPDSYJJPIK-GXTWGEPZSA-N
XLogP2.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 134918421) is methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3c(c2)OC(C)(C)O3)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is URLMJPDSYJJPIK-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2)23-15-8-5-11(9-16(15)24-19)13-10-12-6-7-14(20(12)3)17(13)18(21)22-4/h5,8-9,12,14H,6-7,10H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134918421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).