methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate

C15H21NO3 — CID 11391394

IUPACmethyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23
InChIInChI=1S/C15H21NO3/c1-19-14(18)8-11-6-5-10-4-2-3-7-16-13(17)9-12(11)15(10)16/h5-6,10-12,15H,2-4,7-9H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyCHBJYYKDEGUWGD-RTWAVKEYSA-N
MW263.34 g/mol
LogP1.75
Rot. Bonds2

About methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate

methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate (PubChem CID 11391394) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
PubChem CID11391394
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23
InChIInChI=1S/C15H21NO3/c1-19-14(18)8-11-6-5-10-4-2-3-7-16-13(17)9-12(11)15(10)16/h5-6,10-12,15H,2-4,7-9H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyCHBJYYKDEGUWGD-RTWAVKEYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate with MolForge

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Related Compounds

methyl (2R,9R,10S)-5-oxo-6-azatricyclo[7.3.1.02,6]tridec-1(12)-ene-10-carboxylate
CID 101203274
methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate
CID 11023617
2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
CID 11149349
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate?
The IUPAC name of methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate (CID 11391394) is methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate is COC(=O)C[C@H]1C=C[C@H]2CCCCN3C(=O)C[C@H]1[C@@H]23.
What is the InChIKey of methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate?
The InChIKey is CHBJYYKDEGUWGD-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-14(18)8-11-6-5-10-4-2-3-7-16-13(17)9-12(11)15(10)16/h5-6,10-12,15H,2-4,7-9H2,1H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate?
methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate has a molecular weight of 263.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate is sourced from PubChem (CID 11391394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).