ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate

C13H21N3O5 — CID 5098254

IUPACethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC=C(C)NNC(N)=O)CC(C)OC1=O
InChIInChI=1S/C13H21N3O5/c1-4-20-10(17)13(7-9(3)21-11(13)18)6-5-8(2)15-16-12(14)19/h5,9,15H,4,6-7H2,1-3H3,(H3,14,16,19)
InChIKeyUOKIQTXLCPXYDV-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.34
Rot. Bonds6

About ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate

ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 5098254) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID5098254
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Nameethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC=C(C)NNC(N)=O)CC(C)OC1=O
InChIInChI=1S/C13H21N3O5/c1-4-20-10(17)13(7-9(3)21-11(13)18)6-5-8(2)15-16-12(14)19/h5,9,15H,4,6-7H2,1-3H3,(H3,14,16,19)
InChIKeyUOKIQTXLCPXYDV-UHFFFAOYSA-N
XLogP0.34
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 6339316
ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
CID 128962618
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 11769750
ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
CID 23265257
cis-ethyl (1R,2R)-2-methyl-5-oxo-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134967196
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate
CID 6542913
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
ethyl carbamate;4-methyl-1,3-dioxolan-2-one
CID 174599772
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl (3S,4R,5R)-5-(cyclohexylcarbamoyl)-4-methyl-2-oxo-3-pentyloxolane-3-carboxylate
CID 7315630

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate (CID 5098254) is ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1(CC=C(C)NNC(N)=O)CC(C)OC1=O.
What is the InChIKey of ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is UOKIQTXLCPXYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-4-20-10(17)13(7-9(3)21-11(13)18)6-5-8(2)15-16-12(14)19/h5,9,15H,4,6-7H2,1-3H3,(H3,14,16,19).
What are the key properties of ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate?
ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 5098254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).