tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate

C20H35NO2 — CID 123786613

IUPACtert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate
SMILESCC1=NC(C)CC12CCCC(CCC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C20H35NO2/c1-15-14-20(16(2)21-15)12-6-8-17(9-7-13-20)10-11-18(22)23-19(3,4)5/h15,17H,6-14H2,1-5H3
InChIKeyVTLQFJMFSUDGIQ-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate

tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate (PubChem CID 123786613) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate
PubChem CID123786613
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Nametert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate
SMILESCC1=NC(C)CC12CCCC(CCC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C20H35NO2/c1-15-14-20(16(2)21-15)12-6-8-17(9-7-13-20)10-11-18(22)23-19(3,4)5/h15,17H,6-14H2,1-5H3
InChIKeyVTLQFJMFSUDGIQ-UHFFFAOYSA-N
XLogP5.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21781894
ethyl 2-decyl-2-(3,4-dihydro-2H-pyrrol-5-yl)dodecanoate
CID 21781895
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecanoate
CID 21781896
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldodecanoate
CID 21781897
Ethyl 2-octyl-2-(2,3,4,5-tetrahydropyridin-6-yl)decanoate
CID 21781900
Ethyl 2-decyl-2-(2,3,4,5-tetrahydropyridin-6-yl)dodecanoate
CID 21781901
methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
CID 121005889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate (CID 123786613) is tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate is CC1=NC(C)CC12CCCC(CCC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate?
The InChIKey is VTLQFJMFSUDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-15-14-20(16(2)21-15)12-6-8-17(9-7-13-20)10-11-18(22)23-19(3,4)5/h15,17H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate?
tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate has a molecular weight of 321.51 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate is sourced from PubChem (CID 123786613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).