tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C16H20F6N2O3S — CID 140882454

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H20F6N2O3S/c1-16(2,3)27-15(26)24-9-10(17)7-13(24)14(25)23-11-5-4-6-12(8-11)28(18,19,20,21)22/h4-6,8,10,13H,7,9H2,1-3H3,(H,23,25)/t10-,13+/m1/s1
InChIKeyMUEOIZWKCUYEIQ-MFKMUULPSA-N
MW434.40 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 140882454) has the molecular formula C16H20F6N2O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID140882454
Molecular FormulaC16H20F6N2O3S
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H20F6N2O3S/c1-16(2,3)27-15(26)24-9-10(17)7-13(24)14(25)23-11-5-4-6-12(8-11)28(18,19,20,21)22/h4-6,8,10,13H,7,9H2,1-3H3,(H,23,25)/t10-,13+/m1/s1
InChIKeyMUEOIZWKCUYEIQ-MFKMUULPSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 90019724
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 140882454) is tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MUEOIZWKCUYEIQ-MFKMUULPSA-N. The full InChI is InChI=1S/C16H20F6N2O3S/c1-16(2,3)27-15(26)24-9-10(17)7-13(24)14(25)23-11-5-4-6-12(8-11)28(18,19,20,21)22/h4-6,8,10,13H,7,9H2,1-3H3,(H,23,25)/t10-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140882454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).