methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate

C16H23NO3 — CID 101203261

IUPACmethyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCCCN1C(=O)CC[C@H]21
InChIInChI=1S/C16H23NO3/c1-20-16(19)13-6-5-12-10-11(13)4-2-3-9-17-14(12)7-8-15(17)18/h5,11,13-14H,2-4,6-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyMXDDUGQBWITVOK-FPMFFAJLSA-N
MW277.36 g/mol
LogP2.29
Rot. Bonds1

About methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate

methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate (PubChem CID 101203261) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
PubChem CID101203261
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCCCN1C(=O)CC[C@H]21
InChIInChI=1S/C16H23NO3/c1-20-16(19)13-6-5-12-10-11(13)4-2-3-9-17-14(12)7-8-15(17)18/h5,11,13-14H,2-4,6-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyMXDDUGQBWITVOK-FPMFFAJLSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
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 (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate with MolForge

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Related Compounds

methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980404
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
CID 101203274
methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
CID 101203275
Methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
CID 54025030
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040
methyl 5-[(8aS)-8a-methyl-5-oxo-1,2,3,8-tetrahydroindolizin-7-yl]pentanoate
CID 24828220
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451
methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate
CID 101412078

Frequently Asked Questions

What is the IUPAC name of methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate?
The IUPAC name of methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate (CID 101203261) is methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate.
What is the SMILES notation for methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate?
The canonical SMILES for methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate is COC(=O)[C@H]1CC=C2C[C@@H]1CCCCN1C(=O)CC[C@H]21.
What is the InChIKey of methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate?
The InChIKey is MXDDUGQBWITVOK-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-16(19)13-6-5-12-10-11(13)4-2-3-9-17-14(12)7-8-15(17)18/h5,11,13-14H,2-4,6-10H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate?
methyl (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate has a molecular weight of 277.36 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 (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate is sourced from PubChem (CID 101203261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).