3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid

C8H12N2O2 — CID 137453362

IUPAC3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
SMILESC#CCCC1(CCC(=O)O)NN1
InChIInChI=1S/C8H12N2O2/c1-2-3-5-8(9-10-8)6-4-7(11)12/h1,9-10H,3-6H2,(H,11,12)
InChIKeyMURYYKFQEMFKNX-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.07
Rot. Bonds5

About 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid

3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid (PubChem CID 137453362) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
PubChem CID137453362
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
SMILESC#CCCC1(CCC(=O)O)NN1
InChIInChI=1S/C8H12N2O2/c1-2-3-5-8(9-10-8)6-4-7(11)12/h1,9-10H,3-6H2,(H,11,12)
InChIKeyMURYYKFQEMFKNX-UHFFFAOYSA-N
XLogP0.07
TPSA81.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
CID 174196419
3-but-3-ynyl-3-(2-iodoethyl)diaziridine
CID 146586649
3-but-3-ynyl-3-(3-methylbutyl)diaziridine
CID 170237413
3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
CID 138805624
3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
CID 174192391
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846
14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
CID 122553591
heptadec-16-ynoic acid
CID 5312626
3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167261803
hexane-1,1-diol;bis(pent-4-ynoic acid)
CID 87989785
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid?
The IUPAC name of 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid (CID 137453362) is 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid?
The canonical SMILES for 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid is C#CCCC1(CCC(=O)O)NN1.
What is the InChIKey of 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid?
The InChIKey is MURYYKFQEMFKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-5-8(9-10-8)6-4-7(11)12/h1,9-10H,3-6H2,(H,11,12).
What are the key properties of 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid?
3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid is sourced from PubChem (CID 137453362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).