ethyl 3-amino-2-chloro-4-methylpent-2-enoate

C8H14ClNO2 — CID 86749531

IUPACethyl 3-amino-2-chloro-4-methylpent-2-enoate
SMILESCCOC(=O)C(Cl)=C(N)C(C)C
InChIInChI=1S/C8H14ClNO2/c1-4-12-8(11)6(9)7(10)5(2)3/h5H,4,10H2,1-3H3
InChIKeyWCZGYHSJFCYHEZ-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.61
Rot. Bonds3

About ethyl 3-amino-2-chloro-4-methylpent-2-enoate

ethyl 3-amino-2-chloro-4-methylpent-2-enoate (PubChem CID 86749531) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is ethyl 3-amino-2-chloro-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-chloro-4-methylpent-2-enoate
PubChem CID86749531
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nameethyl 3-amino-2-chloro-4-methylpent-2-enoate
SMILESCCOC(=O)C(Cl)=C(N)C(C)C
InChIInChI=1S/C8H14ClNO2/c1-4-12-8(11)6(9)7(10)5(2)3/h5H,4,10H2,1-3H3
InChIKeyWCZGYHSJFCYHEZ-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-chloro-4-methylpent-2-enoate 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

ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053
ethyl 3-amino-4-methyl-2-trimethylsilylpent-2-enoate
CID 174274435
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772
ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
CID 15656485
ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
CID 12721607
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
ethyl acetate;2-methylpropanamide
CID 174848751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-chloro-4-methylpent-2-enoate?
The IUPAC name of ethyl 3-amino-2-chloro-4-methylpent-2-enoate (CID 86749531) is ethyl 3-amino-2-chloro-4-methylpent-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-chloro-4-methylpent-2-enoate?
The canonical SMILES for ethyl 3-amino-2-chloro-4-methylpent-2-enoate is CCOC(=O)C(Cl)=C(N)C(C)C.
What is the InChIKey of ethyl 3-amino-2-chloro-4-methylpent-2-enoate?
The InChIKey is WCZGYHSJFCYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-4-12-8(11)6(9)7(10)5(2)3/h5H,4,10H2,1-3H3.
What are the key properties of ethyl 3-amino-2-chloro-4-methylpent-2-enoate?
ethyl 3-amino-2-chloro-4-methylpent-2-enoate has a molecular weight of 191.66 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-chloro-4-methylpent-2-enoate is sourced from PubChem (CID 86749531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).