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

C15H20BrFN2O3S — CID 140882405

IUPACtert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1
InChIInChI=1S/C15H20BrFN2O3S/c1-15(2,3)22-14(20)19-8-10(17)7-11(19)9-23(21)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+,23?/m1/s1
InChIKeyYUCNJJFLBFIUOY-LLCFKSHPSA-N
MW407.31 g/mol
LogP3.30
Rot. Bonds3

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

tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 140882405) has the molecular formula C15H20BrFN2O3S and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID140882405
Molecular FormulaC15H20BrFN2O3S
Molecular Weight407.31 g/mol
Exact Mass406.04
IUPAC Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1
InChIInChI=1S/C15H20BrFN2O3S/c1-15(2,3)22-14(20)19-8-10(17)7-11(19)9-23(21)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+,23?/m1/s1
InChIKeyYUCNJJFLBFIUOY-LLCFKSHPSA-N
XLogP3.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylsulfinyl]pyridine
CID 126623939
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126623980
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126623981
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126624041
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate
CID 140882368
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylate
CID 140882397
5-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
CID 66570305
Tert-butyl 3-(3-bromopyridin-2-ylsulfonyl)pyrrolidine-1-carboxylate
CID 90314726
tert-Butyl 3-(3-bromopyridin-2-ylthio)pyrrolidine-1-carboxylate
CID 90314813
Tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 118598493
Tert-butyl 4-(3-bromopyridin-2-ylsulfonyl)piperidine-1-carboxylate
CID 118598530
ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 139389810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate (CID 140882405) is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is YUCNJJFLBFIUOY-LLCFKSHPSA-N. The full InChI is InChI=1S/C15H20BrFN2O3S/c1-15(2,3)22-14(20)19-8-10(17)7-11(19)9-23(21)13-6-4-5-12(16)18-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+,23?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 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)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 140882405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).