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

C15H20BrFN2O4S — CID 140882368

IUPACtert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1
InChIInChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)19-8-10(17)7-11(19)9-24(21,22)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyPATFBYBJUHQXNF-MNOVXSKESA-N
MW423.30 g/mol
LogP2.97
Rot. Bonds3

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

tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 140882368) has the molecular formula C15H20BrFN2O4S and a molecular weight of 423.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID140882368
Molecular FormulaC15H20BrFN2O4S
Molecular Weight423.30 g/mol
Exact Mass422.03
IUPAC Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1
InChIInChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)19-8-10(17)7-11(19)9-24(21,22)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyPATFBYBJUHQXNF-MNOVXSKESA-N
XLogP2.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
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 (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate (CID 140882368) is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PATFBYBJUHQXNF-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)19-8-10(17)7-11(19)9-24(21,22)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 423.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 140882368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).