tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C16H21F5N2O3S — CID 155819065

IUPACtert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H21F5N2O3S/c1-16(2,3)26-15(25)23-10-4-5-13(23)14(24)22-11-6-8-12(9-7-11)27(17,18,19,20)21/h6-9,13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyANOQFDJHYSTORC-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155819065) has the molecular formula C16H21F5N2O3S and a molecular weight of 416.41 g/mol. Its IUPAC name is tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID155819065
Molecular FormulaC16H21F5N2O3S
Molecular Weight416.41 g/mol
Exact Mass416.12
IUPAC Nametert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H21F5N2O3S/c1-16(2,3)26-15(25)23-10-4-5-13(23)14(24)22-11-6-8-12(9-7-11)27(17,18,19,20)21/h6-9,13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyANOQFDJHYSTORC-UHFFFAOYSA-N
XLogP5.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 155819065) is tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ANOQFDJHYSTORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N2O3S/c1-16(2,3)26-15(25)23-10-4-5-13(23)14(24)22-11-6-8-12(9-7-11)27(17,18,19,20)21/h6-9,13H,4-5,10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155819065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).