tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C21H29N5O5 — CID 166423353

IUPACtert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESC#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1
InChIInChI=1S/C21H29N5O5/c1-5-6-8-21(23-24-21)9-7-15(27)25-12-10-20(11-13-25)17(29)26(18(30)22-20)14-16(28)31-19(2,3)4/h1H,6-14H2,2-4H3,(H,22,30)
InChIKeyFXDJPPHCUQJKNO-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.60
Rot. Bonds7

About tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 166423353) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
PubChem CID166423353
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESC#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1
InChIInChI=1S/C21H29N5O5/c1-5-6-8-21(23-24-21)9-7-15(27)25-12-10-20(11-13-25)17(29)26(18(30)22-20)14-16(28)31-19(2,3)4/h1H,6-14H2,2-4H3,(H,22,30)
InChIKeyFXDJPPHCUQJKNO-UHFFFAOYSA-N
XLogP1.60
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7043462
tert-butyl 2-[4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 51259018
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
CID 166423238
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
CID 166418106
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
tert-butyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 18777103
3-(2-oxo-2-piperazin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24694836
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35809666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 166423353) is tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is C#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1.
What is the InChIKey of tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is FXDJPPHCUQJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-5-6-8-21(23-24-21)9-7-15(27)25-12-10-20(11-13-25)17(29)26(18(30)22-20)14-16(28)31-19(2,3)4/h1H,6-14H2,2-4H3,(H,22,30).
What are the key properties of tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 431.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 166423353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).