methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate

C18H25N3O4 — CID 166418217

IUPACmethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate
SMILESC#CCCC1(CCC(=O)N2CC(C(=O)OC)CC23CCOCC3)N=N1
InChIInChI=1S/C18H25N3O4/c1-3-4-6-18(19-20-18)7-5-15(22)21-13-14(16(23)24-2)12-17(21)8-10-25-11-9-17/h1,14H,4-13H2,2H3
InChIKeyLMSXPLAFAYFWJU-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.91
Rot. Bonds6

About methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate

methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate (PubChem CID 166418217) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate
PubChem CID166418217
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate
SMILESC#CCCC1(CCC(=O)N2CC(C(=O)OC)CC23CCOCC3)N=N1
InChIInChI=1S/C18H25N3O4/c1-3-4-6-18(19-20-18)7-5-15(22)21-13-14(16(23)24-2)12-17(21)8-10-25-11-9-17/h1,14H,4-13H2,2H3
InChIKeyLMSXPLAFAYFWJU-UHFFFAOYSA-N
XLogP1.91
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 166423329
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167800233
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea
CID 146152971
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one
CID 166409404
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate (CID 166418217) is methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate is C#CCCC1(CCC(=O)N2CC(C(=O)OC)CC23CCOCC3)N=N1.
What is the InChIKey of methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is LMSXPLAFAYFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-4-6-18(19-20-18)7-5-15(22)21-13-14(16(23)24-2)12-17(21)8-10-25-11-9-17/h1,14H,4-13H2,2H3.
What are the key properties of methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate?
methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-8-oxa-1-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 166418217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).