tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate

C15H21F2NO2 — CID 66694381

IUPACtert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)CC1[C@H]1C=CC=C(F)C1
InChIInChI=1S/C15H21F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-6,10,12-13H,7-9H2,1-3H3/t10-,12-,13?/m0/s1
InChIKeyYCCLIMKGWMKPNL-QDYONFDCSA-N
MW285.33 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate (PubChem CID 66694381) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate
PubChem CID66694381
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Nametert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)CC1[C@H]1C=CC=C(F)C1
InChIInChI=1S/C15H21F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-6,10,12-13H,7-9H2,1-3H3/t10-,12-,13?/m0/s1
InChIKeyYCCLIMKGWMKPNL-QDYONFDCSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl (2S,4R)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 166040386
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl (2R,4S)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 121403612
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate (CID 66694381) is tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)CC1[C@H]1C=CC=C(F)C1.
What is the InChIKey of tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is YCCLIMKGWMKPNL-QDYONFDCSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-6,10,12-13H,7-9H2,1-3H3/t10-,12-,13?/m0/s1.
What are the key properties of tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66694381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).