diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate

C11H16ClNO5 — CID 71318493

IUPACdiethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate
SMILESCCOC(=O)CC=C(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C11H16ClNO5/c1-3-17-10(15)6-5-8(11(16)18-4-2)13-9(14)7-12/h5H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyVTDPGOPPJOOGCG-UHFFFAOYSA-N
MW277.70 g/mol
LogP0.74
Rot. Bonds7

About diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate

diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate (PubChem CID 71318493) has the molecular formula C11H16ClNO5 and a molecular weight of 277.70 g/mol. Its IUPAC name is diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate.

Molecular Properties

Compound Namediethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate
PubChem CID71318493
Molecular FormulaC11H16ClNO5
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Namediethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate
SMILESCCOC(=O)CC=C(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C11H16ClNO5/c1-3-17-10(15)6-5-8(11(16)18-4-2)13-9(14)7-12/h5H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyVTDPGOPPJOOGCG-UHFFFAOYSA-N
XLogP0.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-methylpent-2-enedioate
CID 592902
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
ethyl (Z)-4-(butylamino)-5-chloropent-3-enoate
CID 87469341
ethyl 2-chloroacetate
CID 7751
ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
CID 67298182
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
CID 57172104
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate?
The IUPAC name of diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate (CID 71318493) is diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate.
What is the SMILES notation for diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate?
The canonical SMILES for diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate is CCOC(=O)CC=C(NC(=O)CCl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate?
The InChIKey is VTDPGOPPJOOGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO5/c1-3-17-10(15)6-5-8(11(16)18-4-2)13-9(14)7-12/h5H,3-4,6-7H2,1-2H3,(H,13,14).
What are the key properties of diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate?
diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate has a molecular weight of 277.70 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate is sourced from PubChem (CID 71318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).