methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate

C18H19NO3 — CID 11098517

IUPACmethyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate
SMILESCOC(=O)[C@]12c3ccccc3N(C)C(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H19NO3/c1-19-14-6-4-3-5-13(14)18(17(21)22-2)12-9-7-11(8-10-12)15(18)16(19)20/h3-7,9,11-12,15H,8,10H2,1-2H3/t11-,12+,15+,18-/m1/s1
InChIKeySRZAITMSBMUISI-SJECXTJVSA-N
MW297.35 g/mol
LogP2.29
Rot. Bonds1

About methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate

methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate (PubChem CID 11098517) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate
PubChem CID11098517
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate
SMILESCOC(=O)[C@]12c3ccccc3N(C)C(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H19NO3/c1-19-14-6-4-3-5-13(14)18(17(21)22-2)12-9-7-11(8-10-12)15(18)16(19)20/h3-7,9,11-12,15H,8,10H2,1-2H3/t11-,12+,15+,18-/m1/s1
InChIKeySRZAITMSBMUISI-SJECXTJVSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate?
The IUPAC name of methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate (CID 11098517) is methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate is COC(=O)[C@]12c3ccccc3N(C)C(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate?
The InChIKey is SRZAITMSBMUISI-SJECXTJVSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-14-6-4-3-5-13(14)18(17(21)22-2)12-9-7-11(8-10-12)15(18)16(19)20/h3-7,9,11-12,15H,8,10H2,1-2H3/t11-,12+,15+,18-/m1/s1.
What are the key properties of methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate?
methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate is sourced from PubChem (CID 11098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).