tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate

C21H38N2O7S — CID 57025337

IUPACtert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C1CCN(CCOC2CCCCO2)C1
InChIInChI=1S/C21H38N2O7S/c1-21(2,3)29-20(24)23-15-17(30-31(4,25)26)13-18(23)16-8-9-22(14-16)10-12-28-19-7-5-6-11-27-19/h16-19H,5-15H2,1-4H3/t16?,17-,18+,19?/m1/s1
InChIKeyVKIRFHYSLJLYJK-IAFLDTSXSA-N
MW462.61 g/mol
LogP2.21
Rot. Bonds7

About tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 57025337) has the molecular formula C21H38N2O7S and a molecular weight of 462.61 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
PubChem CID57025337
Molecular FormulaC21H38N2O7S
Molecular Weight462.61 g/mol
Exact Mass462.24
IUPAC Nametert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C1CCN(CCOC2CCCCO2)C1
InChIInChI=1S/C21H38N2O7S/c1-21(2,3)29-20(24)23-15-17(30-31(4,25)26)13-18(23)16-8-9-22(14-16)10-12-28-19-7-5-6-11-27-19/h16-19H,5-15H2,1-4H3/t16?,17-,18+,19?/m1/s1
InChIKeyVKIRFHYSLJLYJK-IAFLDTSXSA-N
XLogP2.21
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-1-ethylpyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10787067
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
N-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-amine
CID 115300577
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]ethanol
CID 114799729
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(1-ethylpyrrolidin-3-yl)pyrrolidine-1-carboxylate
CID 18657907
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate (CID 57025337) is tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C1CCN(CCOC2CCCCO2)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is VKIRFHYSLJLYJK-IAFLDTSXSA-N. The full InChI is InChI=1S/C21H38N2O7S/c1-21(2,3)29-20(24)23-15-17(30-31(4,25)26)13-18(23)16-8-9-22(14-16)10-12-28-19-7-5-6-11-27-19/h16-19H,5-15H2,1-4H3/t16?,17-,18+,19?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 462.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57025337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).