tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate

C17H24FNO3S — CID 54513640

IUPACtert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CS(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3S/c1-17(2,3)22-16(20)19-9-8-14(10-19)12-23(21)11-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3/t14-,23?/m1/s1
InChIKeyYKWIKFSMJYPYFJ-PDNQZYNLSA-N
MW341.45 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate (PubChem CID 54513640) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate
PubChem CID54513640
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Nametert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CS(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3S/c1-17(2,3)22-16(20)19-9-8-14(10-19)12-23(21)11-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3/t14-,23?/m1/s1
InChIKeyYKWIKFSMJYPYFJ-PDNQZYNLSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
CID 139044803
methyl [(S)-1-[2-(benzylthio)acetyl]-3-pyrrolidinylthio]acetate
CID 99982114
tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
CID 134882277
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
1-(tert-Butoxycarbonyl)-4-(2-fluorobenzylthio)piperidine
CID 22248258
1-(tert-Butoxycarbonyl)-4-[(2-fluorophenylsulfinyl)methyl)piperidine
CID 22248361
Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594867
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylsulfinyl)piperidine
CID 53770744
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylthio)piperidine
CID 53785514
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylthio)methyl]pyrrolidine
CID 54249072
tert-butyl (3R)-3-[[fluoro(phenyl)methyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 54450072
Tert-butyl 3-[2-(4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 57792000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate (CID 54513640) is tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CS(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is YKWIKFSMJYPYFJ-PDNQZYNLSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-17(2,3)22-16(20)19-9-8-14(10-19)12-23(21)11-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3/t14-,23?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-fluorophenyl)methylsulfinylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54513640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).