dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate

C10H13NO6 — CID 11736656

IUPACdimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CNC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-6(12)9(14)11-5-7(10(15)17-3)4-8(13)16-2/h4H,5H2,1-3H3,(H,11,14)/b7-4-
InChIKeyIHUVYIRSKHZHCV-DAXSKMNVSA-N
MW243.21 g/mol
LogP-1.04
Rot. Bonds5

About dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate

dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate (PubChem CID 11736656) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate
PubChem CID11736656
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namedimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CNC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C10H13NO6/c1-6(12)9(14)11-5-7(10(15)17-3)4-8(13)16-2/h4H,5H2,1-3H3,(H,11,14)/b7-4-
InChIKeyIHUVYIRSKHZHCV-DAXSKMNVSA-N
XLogP-1.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (Z)-3-methylpent-2-enoate
CID 12524083
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
CID 14288683
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
methyl 3-hydroxybut-2-enoate
CID 54691070
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate (CID 11736656) is dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate is COC(=O)/C=C(/CNC(=O)C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate?
The InChIKey is IHUVYIRSKHZHCV-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H13NO6/c1-6(12)9(14)11-5-7(10(15)17-3)4-8(13)16-2/h4H,5H2,1-3H3,(H,11,14)/b7-4-.
What are the key properties of dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate?
dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate has a molecular weight of 243.21 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate is sourced from PubChem (CID 11736656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).