3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate

C16H19ClFNO6 — CID 172607422

IUPAC3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate
SMILESCCOC(=O)c1cnc(Cl)c(F)c1C(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClFNO6/c1-6-24-13(20)8-7-19-12(17)11(18)9(8)10(14(21)23-5)15(22)25-16(2,3)4/h7,10H,6H2,1-5H3
InChIKeyZENKXWHKJCXEGO-UHFFFAOYSA-N
MW375.78 g/mol
LogP2.65
Rot. Bonds5

About 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate (PubChem CID 172607422) has the molecular formula C16H19ClFNO6 and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate
PubChem CID172607422
Molecular FormulaC16H19ClFNO6
Molecular Weight375.78 g/mol
Exact Mass375.09
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate
SMILESCCOC(=O)c1cnc(Cl)c(F)c1C(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClFNO6/c1-6-24-13(20)8-7-19-12(17)11(18)9(8)10(14(21)23-5)15(22)25-16(2,3)4/h7,10H,6H2,1-5H3
InChIKeyZENKXWHKJCXEGO-UHFFFAOYSA-N
XLogP2.65
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate 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

diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 139671291
ethyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134663529
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
CID 171437681
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
CID 10337480
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 5-amino-4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6-chloropyridine-3-carboxylate
CID 87184157

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate (CID 172607422) is 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate is CCOC(=O)c1cnc(Cl)c(F)c1C(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate?
The InChIKey is ZENKXWHKJCXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO6/c1-6-24-13(20)8-7-19-12(17)11(18)9(8)10(14(21)23-5)15(22)25-16(2,3)4/h7,10H,6H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate has a molecular weight of 375.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate is sourced from PubChem (CID 172607422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).