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'}

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Related Compounds

CID 23157117
CID 23157117
CID 105452520
CID 105452520
CID 148911754
CID 148911754
CID 154577642
CID 154577642
CID 54424696
CID 54424696
CID 54566396
CID 54566396
CID 68845802
CID 68845802
CID 88621322
CID 88621322
CID 88950593
CID 88950593
CID 122439965
CID 122439965
CID 122439971
CID 122439971
CID 144805838
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).