methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate

C10H15NO6 — CID 10586439

IUPACmethyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
SMILESCCOC(=O)OC(=O)CN/C(C)=C\C(=O)OC
InChIInChI=1S/C10H15NO6/c1-4-16-10(14)17-9(13)6-11-7(2)5-8(12)15-3/h5,11H,4,6H2,1-3H3/b7-5-
InChIKeyXMUNFEVWHBAOQF-ALCCZGGFSA-N
MW245.23 g/mol
LogP0.35
Rot. Bonds5

About methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate

methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate (PubChem CID 10586439) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
PubChem CID10586439
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namemethyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
SMILESCCOC(=O)OC(=O)CN/C(C)=C\C(=O)OC
InChIInChI=1S/C10H15NO6/c1-4-16-10(14)17-9(13)6-11-7(2)5-8(12)15-3/h5,11H,4,6H2,1-3H3/b7-5-
InChIKeyXMUNFEVWHBAOQF-ALCCZGGFSA-N
XLogP0.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate
CID 101395602
2-[(4-Ethoxy-4-oxobut-2-en-2-yl)amino]acetic acid
CID 73667479
Potassium 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetate
CID 74085081
sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
CID 23677739
diethyl N-allylaminofumarate
CID 125471021
dimethyl N-allylaminofumarate
CID 129747874
ethyl N-allylaminocrotonate
CID 129791982
sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
CID 134856550
methyl (Z)-4-methoxy-3-(propylamino)but-2-enoate
CID 135036964
2-Butenoic acid, 3-[(carboxymethyl)amino]-, 1-ethyl ester, monopotassium salt, (2Z)-
CID 23679359
Potassium 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]propanoate
CID 139598109
Dimethyl [(2-acetoxyethyl)amino]fumarate
CID 5363824

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate (CID 10586439) is methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate is CCOC(=O)OC(=O)CN/C(C)=C\C(=O)OC.
What is the InChIKey of methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate?
The InChIKey is XMUNFEVWHBAOQF-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H15NO6/c1-4-16-10(14)17-9(13)6-11-7(2)5-8(12)15-3/h5,11H,4,6H2,1-3H3/b7-5-.
What are the key properties of methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate?
methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate has a molecular weight of 245.23 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate is sourced from PubChem (CID 10586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).