tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

C15H21ClN2O4 — CID 58093265

IUPACtert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6/h7-8H,1-6H3,(H,17,18,20)
InChIKeyCGRZGAWXRDSQSJ-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (PubChem CID 58093265) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
PubChem CID58093265
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Nametert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6/h7-8H,1-6H3,(H,17,18,20)
InChIKeyCGRZGAWXRDSQSJ-UHFFFAOYSA-N
XLogP4.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.04
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 tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (CID 58093265) is tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is CC(C)(C)OC(=O)Nc1cc(Cl)ncc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The InChIKey is CGRZGAWXRDSQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-14(2,3)21-12(19)9-8-17-11(16)7-10(9)18-13(20)22-15(4,5)6/h7-8H,1-6H3,(H,17,18,20).
What are the key properties of tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 58093265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).