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

C18H21Cl2NO4 — CID 10981919

IUPACmethyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCO[C@H]1C[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)[C@H]1N2C
InChIInChI=1S/C18H21Cl2NO4/c1-21-11-7-12(10-4-5-13(19)14(20)6-10)16(18(22)24-3)17(21)15(8-11)25-9-23-2/h4-6,11,15,17H,7-9H2,1-3H3/t11-,15-,17-/m0/s1
InChIKeyUEDLIBDNTHOMME-KCTSRDHCSA-N
MW386.28 g/mol
LogP3.39
Rot. Bonds5

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

methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10981919) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10981919
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Namemethyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCO[C@H]1C[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)[C@H]1N2C
InChIInChI=1S/C18H21Cl2NO4/c1-21-11-7-12(10-4-5-13(19)14(20)6-10)16(18(22)24-3)17(21)15(8-11)25-9-23-2/h4-6,11,15,17H,7-9H2,1-3H3/t11-,15-,17-/m0/s1
InChIKeyUEDLIBDNTHOMME-KCTSRDHCSA-N
XLogP3.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10981919) is methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COCO[C@H]1C[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)[C@H]1N2C.
What is the InChIKey of methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is UEDLIBDNTHOMME-KCTSRDHCSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c1-21-11-7-12(10-4-5-13(19)14(20)6-10)16(18(22)24-3)17(21)15(8-11)25-9-23-2/h4-6,11,15,17H,7-9H2,1-3H3/t11-,15-,17-/m0/s1.
What are the key properties of methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 386.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10981919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).