3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid

C10H15NO5 — CID 139622962

IUPAC3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(CCN)C1CO1
InChIInChI=1S/C10H15NO5/c1-6(4-9(12)13)10(14)16-7(2-3-11)8-5-15-8/h7-8H,1-5,11H2,(H,12,13)
InChIKeyIPNIGPAIJZXOHB-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.32
Rot. Bonds7

About 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid

3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid (PubChem CID 139622962) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
PubChem CID139622962
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(CCN)C1CO1
InChIInChI=1S/C10H15NO5/c1-6(4-9(12)13)10(14)16-7(2-3-11)8-5-15-8/h7-8H,1-5,11H2,(H,12,13)
InChIKeyIPNIGPAIJZXOHB-UHFFFAOYSA-N
XLogP-0.32
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid (CID 139622962) is 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(CCN)C1CO1.
What is the InChIKey of 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid?
The InChIKey is IPNIGPAIJZXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(4-9(12)13)10(14)16-7(2-3-11)8-5-15-8/h7-8H,1-5,11H2,(H,12,13).
What are the key properties of 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid?
3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid has a molecular weight of 229.23 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 139622962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).