tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C15H19BrFN3O3 — CID 118322415

IUPACtert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C15H19BrFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1
InChIKeyIDMGJXRJYPFZIG-ZJUUUORDSA-N
MW388.24 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118322415) has the molecular formula C15H19BrFN3O3 and a molecular weight of 388.24 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118322415
Molecular FormulaC15H19BrFN3O3
Molecular Weight388.24 g/mol
Exact Mass387.06
IUPAC Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C15H19BrFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1
InChIKeyIDMGJXRJYPFZIG-ZJUUUORDSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.13
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 (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118322415) is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is IDMGJXRJYPFZIG-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19BrFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 388.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118322415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).