4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate

C12H17NO5 — CID 153439310

IUPAC4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate
SMILESC=CC1OC(C=C)C(C(=O)OCC[NH3+])C1C(=O)[O-]
InChIInChI=1S/C12H17NO5/c1-3-7-9(11(14)15)10(8(4-2)18-7)12(16)17-6-5-13/h3-4,7-10H,1-2,5-6,13H2,(H,14,15)
InChIKeyUUWVTEZUOZIVRK-UHFFFAOYSA-N
MW255.27 g/mol
LogP-2.11
Rot. Bonds6

About 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate

4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate (PubChem CID 153439310) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate.

Molecular Properties

Compound Name4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate
PubChem CID153439310
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate
SMILESC=CC1OC(C=C)C(C(=O)OCC[NH3+])C1C(=O)[O-]
InChIInChI=1S/C12H17NO5/c1-3-7-9(11(14)15)10(8(4-2)18-7)12(16)17-6-5-13/h3-4,7-10H,1-2,5-6,13H2,(H,14,15)
InChIKeyUUWVTEZUOZIVRK-UHFFFAOYSA-N
XLogP-2.11
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate
CID 158542543
bis(2-aminoethyl) (2S,3R,4S,5R)-2-ethenyl-5-(2-phenylethenyl)oxolane-3,4-dicarboxylate
CID 66908522
pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate
CID 129159661
pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate
CID 121298985
2-azaniumylethylazanium;3,4,5-tricarboxyoxolane-2-carboxylate
CID 158189516
2,5-bis(ethenyl)-4-formyloxolane-3-carboxylic acid
CID 58193706
2-aminoethylazanium;prop-2-enoate
CID 118678416
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
prop-2-enyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 67297062
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate
CID 149463478

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate?
The IUPAC name of 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate (CID 153439310) is 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate.
What is the SMILES notation for 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate?
The canonical SMILES for 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate is C=CC1OC(C=C)C(C(=O)OCC[NH3+])C1C(=O)[O-].
What is the InChIKey of 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate?
The InChIKey is UUWVTEZUOZIVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-7-9(11(14)15)10(8(4-2)18-7)12(16)17-6-5-13/h3-4,7-10H,1-2,5-6,13H2,(H,14,15).
What are the key properties of 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate?
4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of -2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate is sourced from PubChem (CID 153439310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).