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

C18H21NO4 — CID 102455316

IUPACmethyl (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
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC(C)C)ccc31)C2=O
InChIInChI=1S/C18H21NO4/c1-10(2)23-15-6-5-13-14(19-15)8-12-7-11(3)9-18(13,16(12)20)17(21)22-4/h5-7,10,12H,8-9H2,1-4H3/t12-,18-/m0/s1
InChIKeyCDCLELLPPPUHRK-SGTLLEGYSA-N
MW315.37 g/mol
LogP2.37
Rot. Bonds3

About 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

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 (PubChem CID 102455316) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102455316
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC(C)C)ccc31)C2=O
InChIInChI=1S/C18H21NO4/c1-10(2)23-15-6-5-13-14(19-15)8-12-7-11(3)9-18(13,16(12)20)17(21)22-4/h5-7,10,12H,8-9H2,1-4H3/t12-,18-/m0/s1
InChIKeyCDCLELLPPPUHRK-SGTLLEGYSA-N
XLogP2.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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 (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
CID 10827186
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
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,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
[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]azanide
CID 140709036
(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
methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 85357555
methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 131859535
2-chloro-6-propan-2-yloxypyridine-3-carboxylic acid
CID 86618835
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC(C)C)ccc31)C2=O.
What is the InChIKey of 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?
The InChIKey is CDCLELLPPPUHRK-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(2)23-15-6-5-13-14(19-15)8-12-7-11(3)9-18(13,16(12)20)17(21)22-4/h5-7,10,12H,8-9H2,1-4H3/t12-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 315.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102455316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).