tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C29H39NO7S — CID 10554579

IUPACtert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1COC1CCCCO1
InChIInChI=1S/C29H39NO7S/c1-29(2,3)37-28(31)30-23(20-34-19-22-12-6-4-7-13-22)18-26(38(32,33)24-14-8-5-9-15-24)25(30)21-36-27-16-10-11-17-35-27/h4-9,12-15,23,25-27H,10-11,16-21H2,1-3H3/t23-,25+,26+,27?/m0/s1
InChIKeyRKLURULLXZLXQS-DMMNFLOASA-N
MW545.70 g/mol
LogP4.97
Rot. Bonds9

About tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10554579) has the molecular formula C29H39NO7S and a molecular weight of 545.70 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID10554579
Molecular FormulaC29H39NO7S
Molecular Weight545.70 g/mol
Exact Mass545.24
IUPAC Nametert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1COC1CCCCO1
InChIInChI=1S/C29H39NO7S/c1-29(2,3)37-28(31)30-23(20-34-19-22-12-6-4-7-13-22)18-26(38(32,33)24-14-8-5-9-15-24)25(30)21-36-27-16-10-11-17-35-27/h4-9,12-15,23,25-27H,10-11,16-21H2,1-3H3/t23-,25+,26+,27?/m0/s1
InChIKeyRKLURULLXZLXQS-DMMNFLOASA-N
XLogP4.97
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl 2-[2-(benzenesulfonyl)ethyl]pyrrolidine-1-carboxylate
CID 124121418
tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 10528005
(4R)-3-[1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881751
tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 135015394
tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 135015610
Tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 67293901
tert-butyl (2S,4R)-4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 67293902
trans-5-Methoxymethyl-3-tosyl-Cbz-pyrrolidine
CID 69514757
benzyl (4R)-4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141750361
tert-butyl (2S)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 155630071
tert-butyl (2S)-4-(2-benzylsulfonyloxyethyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 164853639
Benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175357947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 10554579) is tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1COC1CCCCO1.
What is the InChIKey of tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RKLURULLXZLXQS-DMMNFLOASA-N. The full InChI is InChI=1S/C29H39NO7S/c1-29(2,3)37-28(31)30-23(20-34-19-22-12-6-4-7-13-22)18-26(38(32,33)24-14-8-5-9-15-24)25(30)21-36-27-16-10-11-17-35-27/h4-9,12-15,23,25-27H,10-11,16-21H2,1-3H3/t23-,25+,26+,27?/m0/s1.
What are the key properties of tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 545.70 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10554579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).