tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate

C17H22FNO2S — CID 145138542

IUPACtert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=C\c1ccc(F)cc1CS
InChIInChI=1S/C17H22FNO2S/c1-17(2,3)21-16(20)19-8-4-5-15(19)10-12-6-7-14(18)9-13(12)11-22/h6-7,9-10,22H,4-5,8,11H2,1-3H3/b15-10+
InChIKeyKNQCFEPTSSJBPW-XNTDXEJSSA-N
MW323.43 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate

tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate (PubChem CID 145138542) has the molecular formula C17H22FNO2S and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate
PubChem CID145138542
Molecular FormulaC17H22FNO2S
Molecular Weight323.43 g/mol
Exact Mass323.14
IUPAC Nametert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=C\c1ccc(F)cc1CS
InChIInChI=1S/C17H22FNO2S/c1-17(2,3)21-16(20)19-8-4-5-15(19)10-12-6-7-14(18)9-13(12)11-22/h6-7,9-10,22H,4-5,8,11H2,1-3H3/b15-10+
InChIKeyKNQCFEPTSSJBPW-XNTDXEJSSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 2-[(3-bromophenyl)methylidene]piperidine-1-carboxylate
CID 175986585
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 159885373
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 161108478
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate
CID 91380690
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 6-[3-[(4-fluorophenyl)carbamoyl]oxetan-3-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155093209

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate (CID 145138542) is tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C1=C\c1ccc(F)cc1CS.
What is the InChIKey of tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate?
The InChIKey is KNQCFEPTSSJBPW-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H22FNO2S/c1-17(2,3)21-16(20)19-8-4-5-15(19)10-12-6-7-14(18)9-13(12)11-22/h6-7,9-10,22H,4-5,8,11H2,1-3H3/b15-10+.
What are the key properties of tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate?
tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[[4-fluoro-2-(sulfanylmethyl)phenyl]methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145138542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).