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

C16H19Cl2NO3 — CID 57053187

IUPACmethyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2NC(CC2OC)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO3/c1-21-13-7-9-6-10(8-3-4-11(17)12(18)5-8)14(15(13)19-9)16(20)22-2/h3-5,9-10,13-15,19H,6-7H2,1-2H3/t9?,10-,13?,14-,15?/m0/s1
InChIKeyMHOZRNKFDCWPMG-SXUCYEBYSA-N
MW344.24 g/mol
LogP3.02
Rot. Bonds3

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

methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57053187) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57053187
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Namemethyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2NC(CC2OC)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO3/c1-21-13-7-9-6-10(8-3-4-11(17)12(18)5-8)14(15(13)19-9)16(20)22-2/h3-5,9-10,13-15,19H,6-7H2,1-2H3/t9?,10-,13?,14-,15?/m0/s1
InChIKeyMHOZRNKFDCWPMG-SXUCYEBYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57053187) is methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2NC(CC2OC)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MHOZRNKFDCWPMG-SXUCYEBYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-21-13-7-9-6-10(8-3-4-11(17)12(18)5-8)14(15(13)19-9)16(20)22-2/h3-5,9-10,13-15,19H,6-7H2,1-2H3/t9?,10-,13?,14-,15?/m0/s1.
What are the key properties of methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57053187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).