tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate

C22H34N4O3 — CID 166423374

IUPACtert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
SMILESC#CCCC1(CCC(=O)NC2CCC3(CCCN3C(=O)OC(C)(C)C)CC2)N=N1
InChIInChI=1S/C22H34N4O3/c1-5-6-12-22(24-25-22)15-10-18(27)23-17-8-13-21(14-9-17)11-7-16-26(21)19(28)29-20(2,3)4/h1,17H,6-16H2,2-4H3,(H,23,27)
InChIKeySGSMXCGUMWVFBK-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 166423374) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID166423374
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
SMILESC#CCCC1(CCC(=O)NC2CCC3(CCCN3C(=O)OC(C)(C)C)CC2)N=N1
InChIInChI=1S/C22H34N4O3/c1-5-6-12-22(24-25-22)15-10-18(27)23-17-8-13-21(14-9-17)11-7-16-26(21)19(28)29-20(2,3)4/h1,17H,6-16H2,2-4H3,(H,23,27)
InChIKeySGSMXCGUMWVFBK-UHFFFAOYSA-N
XLogP4.17
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate
CID 154773541
tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 166423373
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
CID 166429938
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166409269
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
CID 166423356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate (CID 166423374) is tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate is C#CCCC1(CCC(=O)NC2CCC3(CCCN3C(=O)OC(C)(C)C)CC2)N=N1.
What is the InChIKey of tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is SGSMXCGUMWVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-6-12-22(24-25-22)15-10-18(27)23-17-8-13-21(14-9-17)11-7-16-26(21)19(28)29-20(2,3)4/h1,17H,6-16H2,2-4H3,(H,23,27).
What are the key properties of tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 166423374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).