methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate

C15H20N2O3 — CID 159733705

IUPACmethyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1
InChIInChI=1S/C15H20N2O3/c1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18/h4-7,10H,8-9H2,1-3H3,(H2,16,18)/b7-6+
InChIKeyZRCVYDZSQFYLBY-VOTSOKGWSA-N
MW276.34 g/mol
LogP1.71
Rot. Bonds6

About methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate

methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate (PubChem CID 159733705) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate
PubChem CID159733705
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1
InChIInChI=1S/C15H20N2O3/c1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18/h4-7,10H,8-9H2,1-3H3,(H2,16,18)/b7-6+
InChIKeyZRCVYDZSQFYLBY-VOTSOKGWSA-N
XLogP1.71
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate (CID 159733705) is methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1.
What is the InChIKey of methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate?
The InChIKey is ZRCVYDZSQFYLBY-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18/h4-7,10H,8-9H2,1-3H3,(H2,16,18)/b7-6+.
What are the key properties of methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate?
methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate has a molecular weight of 276.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate is sourced from PubChem (CID 159733705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).