methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate

C14H19NO3 — CID 101203274

IUPACmethyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCN1C(=O)CC[C@H]21
InChIInChI=1S/C14H19NO3/c1-18-14(17)11-3-2-10-8-9(11)6-7-15-12(10)4-5-13(15)16/h2,9,11-12H,3-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyOMJSZTWQCDQLIK-ZMLRMANQSA-N
MW249.31 g/mol
LogP1.51
Rot. Bonds1

About methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate

methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate (PubChem CID 101203274) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
PubChem CID101203274
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCN1C(=O)CC[C@H]21
InChIInChI=1S/C14H19NO3/c1-18-14(17)11-3-2-10-8-9(11)6-7-15-12(10)4-5-13(15)16/h2,9,11-12H,3-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyOMJSZTWQCDQLIK-ZMLRMANQSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate with MolForge

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Related Compounds

methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
CID 101203275
2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
CID 11149349
methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
CID 11391394
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451
methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
CID 101203261

Frequently Asked Questions

What is the IUPAC name of methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate?
The IUPAC name of methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate (CID 101203274) is methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate.
What is the SMILES notation for methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate?
The canonical SMILES for methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate is COC(=O)[C@H]1CC=C2C[C@@H]1CCN1C(=O)CC[C@H]21.
What is the InChIKey of methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate?
The InChIKey is OMJSZTWQCDQLIK-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)11-3-2-10-8-9(11)6-7-15-12(10)4-5-13(15)16/h2,9,11-12H,3-8H2,1H3/t9-,11-,12+/m0/s1.
What are the key properties of methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate?
methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate is sourced from PubChem (CID 101203274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).