tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate

C21H31N3O6 — CID 166147545

IUPACtert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate
SMILESCN(NC(=O)OC(C)(C)C)C(=O)c1cc(=O)n(C2CCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-20(2,3)29-18(27)15-12-24(13-9-8-10-13)16(25)11-14(15)17(26)23(7)22-19(28)30-21(4,5)6/h11-13H,8-10H2,1-7H3,(H,22,28)
InChIKeyGUYHEASYSOTJKW-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate

tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate (PubChem CID 166147545) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate
PubChem CID166147545
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nametert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate
SMILESCN(NC(=O)OC(C)(C)C)C(=O)c1cc(=O)n(C2CCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-20(2,3)29-18(27)15-12-24(13-9-8-10-13)16(25)11-14(15)17(26)23(7)22-19(28)30-21(4,5)6/h11-13H,8-10H2,1-7H3,(H,22,28)
InChIKeyGUYHEASYSOTJKW-UHFFFAOYSA-N
XLogP3.04
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate (CID 166147545) is tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate is CN(NC(=O)OC(C)(C)C)C(=O)c1cc(=O)n(C2CCC2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate?
The InChIKey is GUYHEASYSOTJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-20(2,3)29-18(27)15-12-24(13-9-8-10-13)16(25)11-14(15)17(26)23(7)22-19(28)30-21(4,5)6/h11-13H,8-10H2,1-7H3,(H,22,28).
What are the key properties of tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate?
tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclobutyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 166147545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).