methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C13H19NO7 — CID 24767385

IUPACmethyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCCN1C(=O)O[C@@H]2CO[C@@H]3C[C@](CO)(C(=O)OC)O[C@@H]3[C@@H]21
InChIInChI=1S/C13H19NO7/c1-3-14-9-8(20-12(14)17)5-19-7-4-13(6-15,11(16)18-2)21-10(7)9/h7-10,15H,3-6H2,1-2H3/t7-,8-,9-,10+,13+/m1/s1
InChIKeyPQRWXFBXTJCAQV-LGMRYKSHSA-N
MW301.30 g/mol
LogP-0.71
Rot. Bonds3

About methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 24767385) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID24767385
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Namemethyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCCN1C(=O)O[C@@H]2CO[C@@H]3C[C@](CO)(C(=O)OC)O[C@@H]3[C@@H]21
InChIInChI=1S/C13H19NO7/c1-3-14-9-8(20-12(14)17)5-19-7-4-13(6-15,11(16)18-2)21-10(7)9/h7-10,15H,3-6H2,1-2H3/t7-,8-,9-,10+,13+/m1/s1
InChIKeyPQRWXFBXTJCAQV-LGMRYKSHSA-N
XLogP-0.71
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24766098
ethyl 2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 134940617
(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
CID 11033354
(1R,2R,6S,9R,11R)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
CID 11065940
methyl (1R,2R,6S,9R,11S)-11-(hydroxymethyl)-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759364
methyl (2S,3aR,6R,7R,7aR)-6-(2,2-dimethylpropanoyloxy)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767281
methyl (2S,3aR,6S,7R,7aR)-2-(hydroxymethyl)-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767383
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767598
methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767599
3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate
CID 24767602
methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24767707
ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 101447727

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 24767385) is methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate is CCN1C(=O)O[C@@H]2CO[C@@H]3C[C@](CO)(C(=O)OC)O[C@@H]3[C@@H]21.
What is the InChIKey of methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is PQRWXFBXTJCAQV-LGMRYKSHSA-N. The full InChI is InChI=1S/C13H19NO7/c1-3-14-9-8(20-12(14)17)5-19-7-4-13(6-15,11(16)18-2)21-10(7)9/h7-10,15H,3-6H2,1-2H3/t7-,8-,9-,10+,13+/m1/s1.
What are the key properties of methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 301.30 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 24767385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).