ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate

C14H15N3O2 — CID 170190466

IUPACethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(N2CC2)cc1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)12(9-15)13(16)10-3-5-11(6-4-10)17-7-8-17/h3-6H,2,7-8,16H2,1H3/b13-12-
InChIKeyPGDZMNNWYNUVIY-SEYXRHQNSA-N
MW257.29 g/mol
LogP1.26
Rot. Bonds4

About ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate

ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate (PubChem CID 170190466) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
PubChem CID170190466
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(N2CC2)cc1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)12(9-15)13(16)10-3-5-11(6-4-10)17-7-8-17/h3-6H,2,7-8,16H2,1H3/b13-12-
InChIKeyPGDZMNNWYNUVIY-SEYXRHQNSA-N
XLogP1.26
TPSA79.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-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 (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
CID 170190483
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate
CID 124774966

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate (CID 170190466) is ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccc(N2CC2)cc1.
What is the InChIKey of ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is PGDZMNNWYNUVIY-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)12(9-15)13(16)10-3-5-11(6-4-10)17-7-8-17/h3-6H,2,7-8,16H2,1H3/b13-12-.
What are the key properties of ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate?
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 170190466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).