prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate

C8H11N3O3 — CID 170069841

IUPACprop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)CNC
InChIInChI=1S/C8H11N3O3/c1-3-4-14-8(13)7(11-9)6(12)5-10-2/h3,10H,1,4-5H2,2H3
InChIKeyGHIPTOMOPWMDOQ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.83
Rot. Bonds6

About prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate

prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate (PubChem CID 170069841) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate
PubChem CID170069841
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameprop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)CNC
InChIInChI=1S/C8H11N3O3/c1-3-4-14-8(13)7(11-9)6(12)5-10-2/h3,10H,1,4-5H2,2H3
InChIKeyGHIPTOMOPWMDOQ-UHFFFAOYSA-N
XLogP-0.83
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-diazo-3-(dimethylsilyloxymethylidene)-4,4-dimethylpentanoate
CID 173403456
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate
CID 140535293
prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate
CID 135550752
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
prop-2-enyl 2-methylidenebutanoate
CID 12684713
3-(methylamino)-2-oxo-N-prop-2-enylpropanamide
CID 143353566
ethyl 2-diazo-3,5-dioxo-7-trimethylsilylhept-6-ynoate
CID 164665475
prop-2-enyl (Z)-4-(methylamino)-2-methylidenepent-3-enoate
CID 134502038
1-O-pent-4-enyl 3-O-(3-trimethylsilylprop-2-ynyl) 2-diazopropanedioate
CID 73084435

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate (CID 170069841) is prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)CNC.
What is the InChIKey of prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate?
The InChIKey is GHIPTOMOPWMDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-4-14-8(13)7(11-9)6(12)5-10-2/h3,10H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate?
prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate has a molecular weight of 197.19 g/mol, XLogP of -0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-diazo-4-(methylamino)-3-oxobutanoate is sourced from PubChem (CID 170069841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).