dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate

C21H23NO6 — CID 10620102

IUPACdimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CCCN(Cc3ccccc3)C2=O)CC12CO2
InChIInChI=1S/C21H23NO6/c1-26-17(23)15-16(18(24)27-2)21(13-28-21)12-20(15)9-6-10-22(19(20)25)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyBTOFVWALEGIVDK-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.61
Rot. Bonds4

About dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate

dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate (PubChem CID 10620102) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate
PubChem CID10620102
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CCCN(Cc3ccccc3)C2=O)CC12CO2
InChIInChI=1S/C21H23NO6/c1-26-17(23)15-16(18(24)27-2)21(13-28-21)12-20(15)9-6-10-22(19(20)25)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyBTOFVWALEGIVDK-UHFFFAOYSA-N
XLogP1.61
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162635914
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
9-benzyl-N-(4-ethylphenyl)-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxamide
CID 162631678
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
1-(1-acetylpiperidine-4-carbonyl)-9-benzyl-1,9-diazaspiro[4.5]decan-10-one
CID 162637207
2-[4-[(9-benzyl-10-oxo-1,9-diazaspiro[4.5]decan-1-yl)methyl]phenyl]acetic acid
CID 163311970
(8Z)-6-benzyl-8-hydroxyimino-6-azaspiro[3.4]octan-5-one
CID 10681742
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate?
The IUPAC name of dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate (CID 10620102) is dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(CCCN(Cc3ccccc3)C2=O)CC12CO2.
What is the InChIKey of dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate?
The InChIKey is BTOFVWALEGIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-17(23)15-16(18(24)27-2)21(13-28-21)12-20(15)9-6-10-22(19(20)25)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3.
What are the key properties of dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate?
dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate has a molecular weight of 385.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate is sourced from PubChem (CID 10620102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).