methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate

C9H14N2O2 — CID 174196419

IUPACmethyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
SMILESC#CCCC1(CCC(=O)OC)NN1
InChIInChI=1S/C9H14N2O2/c1-3-4-6-9(10-11-9)7-5-8(12)13-2/h1,10-11H,4-7H2,2H3
InChIKeyHNKOBGUINCUNKK-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds5

About methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate

methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate (PubChem CID 174196419) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
PubChem CID174196419
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
SMILESC#CCCC1(CCC(=O)OC)NN1
InChIInChI=1S/C9H14N2O2/c1-3-4-6-9(10-11-9)7-5-8(12)13-2/h1,10-11H,4-7H2,2H3
InChIKeyHNKOBGUINCUNKK-UHFFFAOYSA-N
XLogP0.16
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-but-3-ynyldiaziridin-3-yl)butan-2-one
CID 174196450
3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
CID 137453362
3-but-3-ynyl-3-(3-methylbutyl)diaziridine
CID 170237413
4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
3-but-3-ynyl-3-(2-iodoethyl)diaziridine
CID 146586649
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
CID 146586676
methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
CID 112548452
dimethyl oct-4-ynedioate
CID 10954517
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate?
The IUPAC name of methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate (CID 174196419) is methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate is C#CCCC1(CCC(=O)OC)NN1.
What is the InChIKey of methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate?
The InChIKey is HNKOBGUINCUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-6-9(10-11-9)7-5-8(12)13-2/h1,10-11H,4-7H2,2H3.
What are the key properties of methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate?
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate has a molecular weight of 182.22 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate is sourced from PubChem (CID 174196419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).