ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate

C15H17Cl2NO3 — CID 87386275

IUPACethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)11(13(19)10-4-3-5-10)6-9-7-12(16)14(17)18-8-9/h7-8,10-11H,2-6H2,1H3
InChIKeyUFSKRPSYFFVNON-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate

ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate (PubChem CID 87386275) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
PubChem CID87386275
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)11(13(19)10-4-3-5-10)6-9-7-12(16)14(17)18-8-9/h7-8,10-11H,2-6H2,1H3
InChIKeyUFSKRPSYFFVNON-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate 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-(2-chloropyridin-3-yl)propanoate
CID 23157117
Methyl 3-(6-chloropyridin-3-yl)propanoate
CID 105452520
3-(6-Chloro-5-methylpyridin-3-yl)propanoic acid
CID 148911754
Methyl 1-[(6-chloropyridin-3-yl)methyl]cyclobutane-1-carboxylate
CID 154577642
Ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
CID 54424696
Ethyl 2-(2-fluoroethyliminomethyl)-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
CID 54566396
Ethyl 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)butanoate
CID 68845802
3-O-tert-butyl 1-O-ethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate
CID 88621322
ethyl (1R,2R,3R)-2-(6-chloro-3-pyridinyl)-3-(2-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxylate
CID 88950593
Ethyl 2-[(5,6-dichloropyridin-3-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 122439965
Ethyl 2-[(6-chloropyridin-3-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 122439971
Ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate
CID 144805838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate (CID 87386275) is ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate is CCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C1CCC1.
What is the InChIKey of ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate?
The InChIKey is UFSKRPSYFFVNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-2-21-15(20)11(13(19)10-4-3-5-10)6-9-7-12(16)14(17)18-8-9/h7-8,10-11H,2-6H2,1H3.
What are the key properties of ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate?
ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate has a molecular weight of 330.21 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 87386275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).