methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate

C15H21NO3 — CID 101203275

IUPACmethyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCCN1C(=O)CC[C@H]21
InChIInChI=1S/C15H21NO3/c1-19-15(18)12-5-4-11-9-10(12)3-2-8-16-13(11)6-7-14(16)17/h4,10,12-13H,2-3,5-9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyOCVLZAHQPDJSLQ-WCFLWFBJSA-N
MW263.34 g/mol
LogP1.90
Rot. Bonds1

About methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate

methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate (PubChem CID 101203275) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
PubChem CID101203275
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1CC=C2C[C@@H]1CCCN1C(=O)CC[C@H]21
InChIInChI=1S/C15H21NO3/c1-19-15(18)12-5-4-11-9-10(12)3-2-8-16-13(11)6-7-14(16)17/h4,10,12-13H,2-3,5-9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyOCVLZAHQPDJSLQ-WCFLWFBJSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate with MolForge

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Related Compounds

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 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 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 11206842
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 (2R,11S,12S)-5-oxo-6-azatricyclo[9.3.1.02,6]pentadec-1(14)-ene-12-carboxylate
CID 101203261
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 101582778

Frequently Asked Questions

What is the IUPAC name of methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate?
The IUPAC name of methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate (CID 101203275) is methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate.
What is the SMILES notation for methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate?
The canonical SMILES for methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate is COC(=O)[C@H]1CC=C2C[C@@H]1CCCN1C(=O)CC[C@H]21.
What is the InChIKey of methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate?
The InChIKey is OCVLZAHQPDJSLQ-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-15(18)12-5-4-11-9-10(12)3-2-8-16-13(11)6-7-14(16)17/h4,10,12-13H,2-3,5-9H2,1H3/t10-,12-,13+/m0/s1.
What are the key properties of methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate?
methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate is sourced from PubChem (CID 101203275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).