diethyl 2-amino-3-chlorobut-2-enedioate

C8H12ClNO4 — CID 71341053

IUPACdiethyl 2-amino-3-chlorobut-2-enedioate
SMILESCCOC(=O)C(N)=C(Cl)C(=O)OCC
InChIInChI=1S/C8H12ClNO4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4,10H2,1-2H3
InChIKeyYEEWRGIKOJUQTM-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.52
Rot. Bonds4

About diethyl 2-amino-3-chlorobut-2-enedioate

diethyl 2-amino-3-chlorobut-2-enedioate (PubChem CID 71341053) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is diethyl 2-amino-3-chlorobut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-amino-3-chlorobut-2-enedioate
PubChem CID71341053
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Namediethyl 2-amino-3-chlorobut-2-enedioate
SMILESCCOC(=O)C(N)=C(Cl)C(=O)OCC
InChIInChI=1S/C8H12ClNO4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4,10H2,1-2H3
InChIKeyYEEWRGIKOJUQTM-UHFFFAOYSA-N
XLogP0.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
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ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
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bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
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ethyl 2,3-difluorobut-2-enoate
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ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
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ethyl carbamate
CID 21202847

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-3-chlorobut-2-enedioate?
The IUPAC name of diethyl 2-amino-3-chlorobut-2-enedioate (CID 71341053) is diethyl 2-amino-3-chlorobut-2-enedioate.
What is the SMILES notation for diethyl 2-amino-3-chlorobut-2-enedioate?
The canonical SMILES for diethyl 2-amino-3-chlorobut-2-enedioate is CCOC(=O)C(N)=C(Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-3-chlorobut-2-enedioate?
The InChIKey is YEEWRGIKOJUQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4,10H2,1-2H3.
What are the key properties of diethyl 2-amino-3-chlorobut-2-enedioate?
diethyl 2-amino-3-chlorobut-2-enedioate has a molecular weight of 221.64 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-3-chlorobut-2-enedioate is sourced from PubChem (CID 71341053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).