2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate

C17H24Cl2N2O4 — CID 58093124

IUPAC2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate
SMILESCCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1C(=O)OC(C)(C)CC
InChIInChI=1S/C17H24Cl2N2O4/c1-7-16(3,4)24-14(22)12-10(9-11(18)21-13(12)19)20-15(23)25-17(5,6)8-2/h9H,7-8H2,1-6H3,(H,20,21,23)
InChIKeyBTSYZHRQYSPFIC-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.47
Rot. Bonds6

About 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate

2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate (PubChem CID 58093124) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate
PubChem CID58093124
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Name2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate
SMILESCCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1C(=O)OC(C)(C)CC
InChIInChI=1S/C17H24Cl2N2O4/c1-7-16(3,4)24-14(22)12-10(9-11(18)21-13(12)19)20-15(23)25-17(5,6)8-2/h9H,7-8H2,1-6H3,(H,20,21,23)
InChIKeyBTSYZHRQYSPFIC-UHFFFAOYSA-N
XLogP5.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate (CID 58093124) is 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate is CCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate?
The InChIKey is BTSYZHRQYSPFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4/c1-7-16(3,4)24-14(22)12-10(9-11(18)21-13(12)19)20-15(23)25-17(5,6)8-2/h9H,7-8H2,1-6H3,(H,20,21,23).
What are the key properties of 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate?
2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate has a molecular weight of 391.30 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2,6-dichloro-4-(2-methylbutan-2-yloxycarbonylamino)pyridine-3-carboxylate is sourced from PubChem (CID 58093124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).