benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C26H27NO5S — CID 11363289

IUPACbenzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@H](O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-19-12-14-23(15-13-19)33(30,31)27-17-22(16-20-8-4-2-5-9-20)25(28)24(27)26(29)32-18-21-10-6-3-7-11-21/h2-15,22,24-25,28H,16-18H2,1H3/t22-,24-,25-/m0/s1
InChIKeyJXAGPULQWJXIOT-HVCNVCAESA-N
MW465.57 g/mol
LogP3.33
Rot. Bonds7

About benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11363289) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11363289
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namebenzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@H](O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-19-12-14-23(15-13-19)33(30,31)27-17-22(16-20-8-4-2-5-9-20)25(28)24(27)26(29)32-18-21-10-6-3-7-11-21/h2-15,22,24-25,28H,16-18H2,1H3/t22-,24-,25-/m0/s1
InChIKeyJXAGPULQWJXIOT-HVCNVCAESA-N
XLogP3.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
CID 15309467
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11363289) is benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@H](O)[C@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JXAGPULQWJXIOT-HVCNVCAESA-N. The full InChI is InChI=1S/C26H27NO5S/c1-19-12-14-23(15-13-19)33(30,31)27-17-22(16-20-8-4-2-5-9-20)25(28)24(27)26(29)32-18-21-10-6-3-7-11-21/h2-15,22,24-25,28H,16-18H2,1H3/t22-,24-,25-/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11363289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).