methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

C14H23NO5 — CID 10085332

IUPACmethyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCCO[C@H]1ON2O[C@H](C(=O)OC)[C@H]3CC[C@@H]([C@H]1C)[C@]32C
InChIInChI=1S/C14H23NO5/c1-5-18-13-8(2)9-6-7-10-11(12(16)17-4)19-15(20-13)14(9,10)3/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14-/m1/s1
InChIKeyQLCJECJCFCZTQP-DMDLKNQCSA-N
MW285.34 g/mol
LogP1.50
Rot. Bonds3

About methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (PubChem CID 10085332) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
PubChem CID10085332
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCCO[C@H]1ON2O[C@H](C(=O)OC)[C@H]3CC[C@@H]([C@H]1C)[C@]32C
InChIInChI=1S/C14H23NO5/c1-5-18-13-8(2)9-6-7-10-11(12(16)17-4)19-15(20-13)14(9,10)3/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14-/m1/s1
InChIKeyQLCJECJCFCZTQP-DMDLKNQCSA-N
XLogP1.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The IUPAC name of methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (CID 10085332) is methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is CCO[C@H]1ON2O[C@H](C(=O)OC)[C@H]3CC[C@@H]([C@H]1C)[C@]32C.
What is the InChIKey of methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The InChIKey is QLCJECJCFCZTQP-DMDLKNQCSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-18-13-8(2)9-6-7-10-11(12(16)17-4)19-15(20-13)14(9,10)3/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11+,13+,14-/m1/s1.
What are the key properties of methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is sourced from PubChem (CID 10085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).