methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate

C13H20N2O3 — CID 134842544

IUPACmethyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C\C[C@]2(CCCN2)C(=O)N1C
InChIInChI=1S/C13H20N2O3/c1-15-10(11(16)18-2)6-3-4-7-13(12(15)17)8-5-9-14-13/h3-4,10,14H,5-9H2,1-2H3/b4-3-/t10-,13-/m0/s1
InChIKeyDTYWREFBWLVOEQ-NQRSUBDPSA-N
MW252.31 g/mol
LogP0.46
Rot. Bonds1

About methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate

methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate (PubChem CID 134842544) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate
PubChem CID134842544
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C\C[C@]2(CCCN2)C(=O)N1C
InChIInChI=1S/C13H20N2O3/c1-15-10(11(16)18-2)6-3-4-7-13(12(15)17)8-5-9-14-13/h3-4,10,14H,5-9H2,1-2H3/b4-3-/t10-,13-/m0/s1
InChIKeyDTYWREFBWLVOEQ-NQRSUBDPSA-N
XLogP0.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate?
The IUPAC name of methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate (CID 134842544) is methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate.
What is the SMILES notation for methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate?
The canonical SMILES for methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate is COC(=O)[C@@H]1C/C=C\C[C@]2(CCCN2)C(=O)N1C.
What is the InChIKey of methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate?
The InChIKey is DTYWREFBWLVOEQ-NQRSUBDPSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15-10(11(16)18-2)6-3-4-7-13(12(15)17)8-5-9-14-13/h3-4,10,14H,5-9H2,1-2H3/b4-3-/t10-,13-/m0/s1.
What are the key properties of methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate?
methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate is sourced from PubChem (CID 134842544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).