3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid

C10H19NO6 — CID 88728406

IUPAC3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)CCN1CC1.OCCO
InChIInChI=1S/C5H9NO2.C3H4O2.C2H6O2/c7-5(8)1-2-6-3-4-6;1-2-3(4)5;3-1-2-4/h1-4H2,(H,7,8);2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyZHBVMSBRICXWBT-UHFFFAOYSA-N
MW249.26 g/mol
LogP-1.00
Rot. Bonds5

About 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid

3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid (PubChem CID 88728406) has the molecular formula C10H19NO6 and a molecular weight of 249.26 g/mol. Its IUPAC name is 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid.

Molecular Properties

Compound Name3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid
PubChem CID88728406
Molecular FormulaC10H19NO6
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)CCN1CC1.OCCO
InChIInChI=1S/C5H9NO2.C3H4O2.C2H6O2/c7-5(8)1-2-6-3-4-6;1-2-3(4)5;3-1-2-4/h1-4H2,(H,7,8);2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyZHBVMSBRICXWBT-UHFFFAOYSA-N
XLogP-1.00
TPSA118.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
3-(4-but-3-enoylpiperazin-1-yl)propanoic acid
CID 62683475
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
3-[4-(cyclopropylmethyl)piperazin-1-yl]propanoic acid
CID 43560613
6-(aziridin-1-yl)hexanoic acid
CID 141385441
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288

Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid?
The IUPAC name of 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid (CID 88728406) is 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid.
What is the SMILES notation for 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid?
The canonical SMILES for 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid is C=CC(=O)O.O=C(O)CCN1CC1.OCCO.
What is the InChIKey of 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid?
The InChIKey is ZHBVMSBRICXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C3H4O2.C2H6O2/c7-5(8)1-2-6-3-4-6;1-2-3(4)5;3-1-2-4/h1-4H2,(H,7,8);2H,1H2,(H,4,5);3-4H,1-2H2.
What are the key properties of 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid?
3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid has a molecular weight of 249.26 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid is sourced from PubChem (CID 88728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).