methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate

C17H17Cl2NO2 — CID 59138668

IUPACmethyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO2/c1-17(2,16(21)22-3)14(11-7-5-4-6-8-11)12-9-13(18)15(19)20-10-12/h4-10,14H,1-3H3
InChIKeyNDAKSUUZAKCANE-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.72
Rot. Bonds4

About methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate

methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate (PubChem CID 59138668) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate
PubChem CID59138668
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Namemethyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO2/c1-17(2,16(21)22-3)14(11-7-5-4-6-8-11)12-9-13(18)15(19)20-10-12/h4-10,14H,1-3H3
InChIKeyNDAKSUUZAKCANE-UHFFFAOYSA-N
XLogP4.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171240829
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2,2,3-trimethyl-4-phenylhexanoate
CID 155280423
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl (E)-5-[tert-butyl(dimethyl)silyl]-2,2-dimethyl-3-phenylpent-4-enoate
CID 101122467
methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
CID 101204640
methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate
CID 122206433
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate
CID 10903248
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate (CID 59138668) is methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)C(c1ccccc1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is NDAKSUUZAKCANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c1-17(2,16(21)22-3)14(11-7-5-4-6-8-11)12-9-13(18)15(19)20-10-12/h4-10,14H,1-3H3.
What are the key properties of methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate?
methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 338.23 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dichloro-3-pyridinyl)-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 59138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).