[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate

C36H39NO7S — CID 101391043

IUPAC[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39NO7S/c1-27-18-20-32(21-19-27)45(39,40)37-33(25-41-22-29-12-6-3-7-13-29)35(43-23-30-14-8-4-9-15-30)36(34(37)26-42-28(2)38)44-24-31-16-10-5-11-17-31/h3-21,33-36H,22-26H2,1-2H3/t33-,34-,35+,36+/m0/s1
InChIKeyCJZMDEIPQRYGDT-CLLHQPRTSA-N
MW629.78 g/mol
LogP5.69
Rot. Bonds14

About [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate

[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate (PubChem CID 101391043) has the molecular formula C36H39NO7S and a molecular weight of 629.78 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate
PubChem CID101391043
Molecular FormulaC36H39NO7S
Molecular Weight629.78 g/mol
Exact Mass629.24
IUPAC Name[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39NO7S/c1-27-18-20-32(21-19-27)45(39,40)37-33(25-41-22-29-12-6-3-7-13-29)35(43-23-30-14-8-4-9-15-30)36(34(37)26-42-28(2)38)44-24-31-16-10-5-11-17-31/h3-21,33-36H,22-26H2,1-2H3/t33-,34-,35+,36+/m0/s1
InChIKeyCJZMDEIPQRYGDT-CLLHQPRTSA-N
XLogP5.69
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384073
benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
CID 53384090
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 57542209
[(R)-[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-yl]-phenylmethyl] acetate
CID 11165171
(S)-(+)-Benzyloxyacetic acid 1-(toluene-4-sulfonyl)-4-undecylidenepyrrolidin-3-yl ester
CID 101497858
(4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102085570
4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
CID 134846652
N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
CID 134846805
(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 134940261
[(S)-[(4R)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-yl]-phenylmethyl] acetate
CID 134974257
[(R)-[(4R)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-yl]-phenylmethyl] acetate
CID 135055437
tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane
CID 135063482

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate (CID 101391043) is [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate?
The InChIKey is CJZMDEIPQRYGDT-CLLHQPRTSA-N. The full InChI is InChI=1S/C36H39NO7S/c1-27-18-20-32(21-19-27)45(39,40)37-33(25-41-22-29-12-6-3-7-13-29)35(43-23-30-14-8-4-9-15-30)36(34(37)26-42-28(2)38)44-24-31-16-10-5-11-17-31/h3-21,33-36H,22-26H2,1-2H3/t33-,34-,35+,36+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate?
[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 629.78 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 101391043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).