methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

C20H23NO5 — CID 10043874

IUPACmethyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
SMILESCCOC(=O)C=C1[C@@H]2C=C(C)C[C@@]1(C(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C20H23NO5/c1-5-26-18(22)10-15-13-8-12(2)11-20(15,19(23)25-4)14-6-7-17(24-3)21-16(14)9-13/h6-8,10,13H,5,9,11H2,1-4H3/t13-,20-/m1/s1
InChIKeySVSOYZPCSPWMKP-ZUOKHONESA-N
MW357.41 g/mol
LogP2.51
Rot. Bonds4

About methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (PubChem CID 10043874) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
PubChem CID10043874
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
SMILESCCOC(=O)C=C1[C@@H]2C=C(C)C[C@@]1(C(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C20H23NO5/c1-5-26-18(22)10-15-13-8-12(2)11-20(15,19(23)25-4)14-6-7-17(24-3)21-16(14)9-13/h6-8,10,13H,5,9,11H2,1-4H3/t13-,20-/m1/s1
InChIKeySVSOYZPCSPWMKP-ZUOKHONESA-N
XLogP2.51
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate with MolForge

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Related Compounds

methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 14313240
methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
CID 139716694
methyl (1S,9R)-11-methyl-13-oxo-5-propan-2-yloxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 102455316
(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
CID 173470588
[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate
CID 23654649
methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 10108711
methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
CID 10424872
ethyl (Z)-3-(2,6-dimethoxy-3-pyridinyl)-3-(2-hydroxyethylamino)prop-2-enoate
CID 86684678
ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate
CID 59727178
ethyl 3-(2,6-dimethoxy-3-pyridinyl)-3-ethoxyprop-2-enoate
CID 86684677
(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide
CID 10357969
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (CID 10043874) is methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is CCOC(=O)C=C1[C@@H]2C=C(C)C[C@@]1(C(=O)OC)c1ccc(OC)nc1C2.
What is the InChIKey of methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
The InChIKey is SVSOYZPCSPWMKP-ZUOKHONESA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-26-18(22)10-15-13-8-12(2)11-20(15,19(23)25-4)14-6-7-17(24-3)21-16(14)9-13/h6-8,10,13H,5,9,11H2,1-4H3/t13-,20-/m1/s1.
What are the key properties of methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?
methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is sourced from PubChem (CID 10043874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).