tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate

C10H12Cl2N2O2 — CID 167722040

IUPACtert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)cnc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)6-5(13)4-14-8(12)7(6)11/h4H,13H2,1-3H3
InChIKeyQLMXJCWAEZTXBD-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate

tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate (PubChem CID 167722040) has the molecular formula C10H12Cl2N2O2 and a molecular weight of 263.12 g/mol. Its IUPAC name is tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate
PubChem CID167722040
Molecular FormulaC10H12Cl2N2O2
Molecular Weight263.12 g/mol
Exact Mass262.03
IUPAC Nametert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)cnc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)6-5(13)4-14-8(12)7(6)11/h4H,13H2,1-3H3
InChIKeyQLMXJCWAEZTXBD-UHFFFAOYSA-N
XLogP2.93
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 2-chloro-5-ethyl-3-methylpyridine-4-carboxylate
CID 163526050
4-amino-3-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-2-carboxylic acid
CID 175130774
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653
tert-butyl 2-amino-4-iodopyridine-3-carboxylate
CID 154073429
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 56923796
ditert-butyl 2-hydrazinylpyridine-3,4-dicarboxylate
CID 67159419
tert-butyl 5-amino-3-hydroxypyridine-2-carboxylate
CID 133060838
tert-butyl 2-(3-chloropyrazin-2-yl)oxyacetate
CID 172559901
tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate?
The IUPAC name of tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate (CID 167722040) is tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate?
The canonical SMILES for tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate is CC(C)(C)OC(=O)c1c(N)cnc(Cl)c1Cl.
What is the InChIKey of tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate?
The InChIKey is QLMXJCWAEZTXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)6-5(13)4-14-8(12)7(6)11/h4H,13H2,1-3H3.
What are the key properties of tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate?
tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate has a molecular weight of 263.12 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate is sourced from PubChem (CID 167722040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).