tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate

C14H25NO5S — CID 58525460

IUPACtert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C14H25NO5S/c1-11-8-9-15(13(16)20-14(2,3)4)12(11)7-6-10-19-21(5,17)18/h6-7,11-12H,8-10H2,1-5H3/b7-6+/t11-,12+/m0/s1
InChIKeyDFAXJCGVOCIGIQ-FNSAGKMKSA-N
MW319.42 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 58525460) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID58525460
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nametert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C14H25NO5S/c1-11-8-9-15(13(16)20-14(2,3)4)12(11)7-6-10-19-21(5,17)18/h6-7,11-12H,8-10H2,1-5H3/b7-6+/t11-,12+/m0/s1
InChIKeyDFAXJCGVOCIGIQ-FNSAGKMKSA-N
XLogP2.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate
CID 91342060
tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947287
tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 88567853
tert-butyl (2S)-2-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947258
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (3Z)-3-(2-methylsulfonyloxyethylidene)piperidine-1-carboxylate
CID 87770357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 58525460) is tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is DFAXJCGVOCIGIQ-FNSAGKMKSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-11-8-9-15(13(16)20-14(2,3)4)12(11)7-6-10-19-21(5,17)18/h6-7,11-12H,8-10H2,1-5H3/b7-6+/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58525460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).