tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate

C15H21BrN2O3S — CID 97173034

IUPACtert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1cccc(Br)n1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-9-5-6-11(18)10-22(20)13-8-4-7-12(16)17-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,22+/m0/s1
InChIKeyBUDONALXIBLUPW-KPWVOAKYSA-N
MW389.32 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97173034) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID97173034
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Nametert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1cccc(Br)n1
InChIInChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-9-5-6-11(18)10-22(20)13-8-4-7-12(16)17-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,22+/m0/s1
InChIKeyBUDONALXIBLUPW-KPWVOAKYSA-N
XLogP3.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.35
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

tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
tert-butyl (2R)-2-[[(S)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173023
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176655
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173831

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate (CID 97173034) is tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BUDONALXIBLUPW-KPWVOAKYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-15(2,3)21-14(19)18-9-5-6-11(18)10-22(20)13-8-4-7-12(16)17-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,22+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 389.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97173034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).