methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C23H44N2O2 — CID 150170409

IUPACmethyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCCCC1N(C(=O)OC)CCC2(CCNCC2)C1(CCCC)CCCC
InChIInChI=1S/C23H44N2O2/c1-5-8-11-20-23(12-9-6-2,13-10-7-3)22(14-17-24-18-15-22)16-19-25(20)21(26)27-4/h20,24H,5-19H2,1-4H3
InChIKeyFJHXKJZUGGRTRU-UHFFFAOYSA-N
MW380.62 g/mol
LogP5.75
Rot. Bonds9

About methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 150170409) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID150170409
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Namemethyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCCCC1N(C(=O)OC)CCC2(CCNCC2)C1(CCCC)CCCC
InChIInChI=1S/C23H44N2O2/c1-5-8-11-20-23(12-9-6-2,13-10-7-3)22(14-17-24-18-15-22)16-19-25(20)21(26)27-4/h20,24H,5-19H2,1-4H3
InChIKeyFJHXKJZUGGRTRU-UHFFFAOYSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 83848945
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CID 83848926
methyl 3-amino-2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carboxylate
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methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
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methyl 2-dodecylpyrrolidine-1-carboxylate
CID 175232905
methyl 1-(4-propylpiperidine-4-carbonyl)pyrrolidine-2-carboxylate
CID 63128449
methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101436375
4-methoxy-N-pentylpiperidine-4-carboxamide
CID 119669674
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone
CID 95140367
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 150170409) is methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate is CCCCC1N(C(=O)OC)CCC2(CCNCC2)C1(CCCC)CCCC.
What is the InChIKey of methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is FJHXKJZUGGRTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O2/c1-5-8-11-20-23(12-9-6-2,13-10-7-3)22(14-17-24-18-15-22)16-19-25(20)21(26)27-4/h20,24H,5-19H2,1-4H3.
What are the key properties of methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 380.62 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 150170409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).