ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate

C12H21N3O5 — CID 123875399

IUPACethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate
SMILESCCOC(=O)C(CNC(C)=O)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5/c1-6-19-10(17)9(7-13-8(2)16)14-15-11(18)20-12(3,4)5/h6-7H2,1-5H3,(H,13,16)(H,15,18)
InChIKeyOARGHAULYFXXHP-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.57
Rot. Bonds5

About ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate

ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate (PubChem CID 123875399) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate
PubChem CID123875399
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Nameethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate
SMILESCCOC(=O)C(CNC(C)=O)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5/c1-6-19-10(17)9(7-13-8(2)16)14-15-11(18)20-12(3,4)5/h6-7H2,1-5H3,(H,13,16)(H,15,18)
InChIKeyOARGHAULYFXXHP-UHFFFAOYSA-N
XLogP0.57
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate
CID 123532009
(2Z)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoic acid
CID 88925296
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
tert-butyl N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]carbamate
CID 9074564
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate?
The IUPAC name of ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate (CID 123875399) is ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate.
What is the SMILES notation for ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate?
The canonical SMILES for ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate is CCOC(=O)C(CNC(C)=O)=NNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate?
The InChIKey is OARGHAULYFXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-6-19-10(17)9(7-13-8(2)16)14-15-11(18)20-12(3,4)5/h6-7H2,1-5H3,(H,13,16)(H,15,18).
What are the key properties of ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate?
ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate has a molecular weight of 287.32 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate is sourced from PubChem (CID 123875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).