tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate

C19H27F2NO5S — CID 123284066

IUPACtert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCCC2CC(F)(F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27F2NO5S/c1-14-7-9-16(10-8-14)28(24,25)26-11-5-6-15-12-19(20,21)13-22(15)17(23)27-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyLMKRKHBFXUZGKE-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate (PubChem CID 123284066) has the molecular formula C19H27F2NO5S and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
PubChem CID123284066
Molecular FormulaC19H27F2NO5S
Molecular Weight419.49 g/mol
Exact Mass419.16
IUPAC Nametert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCCC2CC(F)(F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27F2NO5S/c1-14-7-9-16(10-8-14)28(24,25)26-11-5-6-15-12-19(20,21)13-22(15)17(23)27-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyLMKRKHBFXUZGKE-UHFFFAOYSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate (CID 123284066) is tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCCC2CC(F)(F)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is LMKRKHBFXUZGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO5S/c1-14-7-9-16(10-8-14)28(24,25)26-11-5-6-15-12-19(20,21)13-22(15)17(23)27-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123284066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).