dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate

C10H15NO6 — CID 5363824

IUPACdimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate
SMILESCOC(=O)/C=C(\NCCOC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-7(12)17-5-4-11-8(10(14)16-3)6-9(13)15-2/h6,11H,4-5H2,1-3H3/b8-6-
InChIKeyRKXMICFDPFHXFB-VURMDHGXSA-N
MW245.23 g/mol
LogP-0.63
Rot. Bonds6

About dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate

dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate (PubChem CID 5363824) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate
PubChem CID5363824
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namedimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate
SMILESCOC(=O)/C=C(\NCCOC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-7(12)17-5-4-11-8(10(14)16-3)6-9(13)15-2/h6,11H,4-5H2,1-3H3/b8-6-
InChIKeyRKXMICFDPFHXFB-VURMDHGXSA-N
XLogP-0.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate (CID 5363824) is dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate is COC(=O)/C=C(\NCCOC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate?
The InChIKey is RKXMICFDPFHXFB-VURMDHGXSA-N. The full InChI is InChI=1S/C10H15NO6/c1-7(12)17-5-4-11-8(10(14)16-3)6-9(13)15-2/h6,11H,4-5H2,1-3H3/b8-6-.
What are the key properties of dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate?
dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate has a molecular weight of 245.23 g/mol, XLogP of -0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-acetyloxyethylamino)but-2-enedioate is sourced from PubChem (CID 5363824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).