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

C26H46N2O9S — CID 57047135

IUPACtert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)C[C@H]1COC1CCCCO1
InChIInChI=1S/C26H46N2O9S/c1-25(2,3)35-23(29)27-15-18(13-20(27)17-34-22-10-8-9-11-33-22)12-19-14-21(37-38(7,31)32)16-28(19)24(30)36-26(4,5)6/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyWYPYIEUPXCERNS-VEIQOZLZSA-N
MW562.73 g/mol
LogP3.90
Rot. Bonds7

About 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

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 (PubChem CID 57047135) has the molecular formula C26H46N2O9S and a molecular weight of 562.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID57047135
Molecular FormulaC26H46N2O9S
Molecular Weight562.73 g/mol
Exact Mass562.29
IUPAC Nametert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)C[C@H]1COC1CCCCO1
InChIInChI=1S/C26H46N2O9S/c1-25(2,3)35-23(29)27-15-18(13-20(27)17-34-22-10-8-9-11-33-22)12-19-14-21(37-38(7,31)32)16-28(19)24(30)36-26(4,5)6/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyWYPYIEUPXCERNS-VEIQOZLZSA-N
XLogP3.90
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 57025337
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 169084975
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H](C[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)C[C@H]1COC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is WYPYIEUPXCERNS-VEIQOZLZSA-N. The full InChI is InChI=1S/C26H46N2O9S/c1-25(2,3)35-23(29)27-15-18(13-20(27)17-34-22-10-8-9-11-33-22)12-19-14-21(37-38(7,31)32)16-28(19)24(30)36-26(4,5)6/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.73 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57047135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).