tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate

C16H21BrFN3O3 — CID 135360717

IUPACtert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
SMILESCC1(F)CC(C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22)
InChIKeyFLSXXUHGZNPTOE-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate (PubChem CID 135360717) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
PubChem CID135360717
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
SMILESCC1(F)CC(C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22)
InChIKeyFLSXXUHGZNPTOE-UHFFFAOYSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate (CID 135360717) is tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate is CC1(F)CC(C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The InChIKey is FLSXXUHGZNPTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22).
What are the key properties of tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135360717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).