methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H17Cl2NO3 — CID 18446766

IUPACmethyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2C
InChIInChI=1S/C16H17Cl2NO3/c1-19-9-6-10(8-3-4-11(17)12(18)5-8)14(16(21)22-2)15(19)13(20)7-9/h3-5,9,13,15,20H,6-7H2,1-2H3
InChIKeyNJIWTVLWXIINMO-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.76
Rot. Bonds2

About methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 18446766) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID18446766
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Namemethyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2C
InChIInChI=1S/C16H17Cl2NO3/c1-19-9-6-10(8-3-4-11(17)12(18)5-8)14(16(21)22-2)15(19)13(20)7-9/h3-5,9,13,15,20H,6-7H2,1-2H3
InChIKeyNJIWTVLWXIINMO-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3,4-dichlorophenyl)-7-hydroxy-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 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 18446766) is methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2C.
What is the InChIKey of methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NJIWTVLWXIINMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-19-9-6-10(8-3-4-11(17)12(18)5-8)14(16(21)22-2)15(19)13(20)7-9/h3-5,9,13,15,20H,6-7H2,1-2H3.
What are the key properties of methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18446766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).