methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H19Cl2NO3 — CID 10991537

IUPACmethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](O)C[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIInChI=1S/C16H19Cl2NO3/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/h3-5,9-10,13-15,20H,6-7H2,1-2H3/t9-,10-,13-,14+,15-/m1/s1
InChIKeyBGWLJJSQLYVDMU-HGUIZCDCSA-N
MW344.24 g/mol
LogP2.70
Rot. Bonds2

About methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10991537) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10991537
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Namemethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](O)C[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIInChI=1S/C16H19Cl2NO3/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/h3-5,9-10,13-15,20H,6-7H2,1-2H3/t9-,10-,13-,14+,15-/m1/s1
InChIKeyBGWLJJSQLYVDMU-HGUIZCDCSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10991537) is methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2[C@H](O)C[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C.
What is the InChIKey of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BGWLJJSQLYVDMU-HGUIZCDCSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/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/h3-5,9-10,13-15,20H,6-7H2,1-2H3/t9-,10-,13-,14+,15-/m1/s1.
What are the key properties of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).