tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C16H25F3NO4S+ — CID 57155538

IUPACtert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H25F3NO4S/c1-10-7-6-8-20(10,14(23)24-15(3,4)5)13(22)12(16(17,18)19)9-25-11(2)21/h10,12H,6-9H2,1-5H3/q+1/t10-,12?,20?/m1/s1
InChIKeyOGYJDHVHGFJCAP-BLZGGWKYSA-N
MW384.44 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57155538) has the molecular formula C16H25F3NO4S+ and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57155538
Molecular FormulaC16H25F3NO4S+
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H25F3NO4S/c1-10-7-6-8-20(10,14(23)24-15(3,4)5)13(22)12(16(17,18)19)9-25-11(2)21/h10,12H,6-9H2,1-5H3/q+1/t10-,12?,20?/m1/s1
InChIKeyOGYJDHVHGFJCAP-BLZGGWKYSA-N
XLogP3.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 56996633
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57012304
N-tert-butyloxycarbonyl-(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57019942
(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57025138
tert-butyl (2S)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927723
tert-butyl (2S)-2-[3-(5,5,5-trifluoropentylsulfanyl)propyl]pyrrolidine-1-carboxylate
CID 117927737
tert-butyl (2R)-2-[3-(4,4,4-trifluorobutylsulfanyl)propyl]pyrrolidine-1-carboxylate
CID 117927786
tert-butyl (2R)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927793
tert-butyl (2S)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927829
tert-butyl (2R)-4,4-difluoro-2-[3-(4,4,4-trifluorobutylsulfanyl)propyl]pyrrolidine-1-carboxylate
CID 117927850
tert-butyl (2S)-2-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pyrrolidine-1-carboxylate
CID 117927865
tert-butyl (2R)-2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57155538) is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C)C(F)(F)F.
What is the InChIKey of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is OGYJDHVHGFJCAP-BLZGGWKYSA-N. The full InChI is InChI=1S/C16H25F3NO4S/c1-10-7-6-8-20(10,14(23)24-15(3,4)5)13(22)12(16(17,18)19)9-25-11(2)21/h10,12H,6-9H2,1-5H3/q+1/t10-,12?,20?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57155538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).