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

C24H31NO6S — CID 10528005

IUPACtert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-19(17-30-16-18-10-6-4-7-11-18)14-22(21(25)15-26)32(28,29)20-12-8-5-9-13-20/h4-13,19,21-22,26H,14-17H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyPOLMCESJWLCBOM-NNWRFLSQSA-N
MW461.58 g/mol
LogP3.42
Rot. Bonds7

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

tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10528005) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID10528005
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Nametert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-19(17-30-16-18-10-6-4-7-11-18)14-22(21(25)15-26)32(28,29)20-12-8-5-9-13-20/h4-13,19,21-22,26H,14-17H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyPOLMCESJWLCBOM-NNWRFLSQSA-N
XLogP3.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[4-[4-(benzenesulfonyl)butoxymethyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 168273848
(S)-2-(Toluene-4-sulfonyloxymethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 10960094
(2R)-N-benzyloxycarbonyl-2-(p-toluenesulfonyloxymethyl)pyrrolidine
CID 23625846
(4R)-3-benzyl-4-[(S)-hydroxy-(4-methylsulfonylphenyl)methyl]-1,3-oxazolidin-2-one
CID 56594938
Benzyl 2-[2-(benzenesulfonyl)ethyl]pyrrolidine-1-carboxylate
CID 124121418
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(methylsulfinyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720168
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylsulfonyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720375
Tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)-1,3-oxazolidine-3-carboxylate
CID 77544088
(4R,5R)-4-Fluoromethyl-5-(4-methanesulfinyl-phenyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 117662128
Tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 146598183
Tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 155046932
tert-butyl (3R,4S)-3-(benzenesulfonylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100647

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 10528005) is tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)C[C@H](S(=O)(=O)c2ccccc2)[C@H]1CO.
What is the InChIKey of tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is POLMCESJWLCBOM-NNWRFLSQSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-19(17-30-16-18-10-6-4-7-11-18)14-22(21(25)15-26)32(28,29)20-12-8-5-9-13-20/h4-13,19,21-22,26H,14-17H2,1-3H3/t19-,21+,22-/m0/s1.
What are the key properties of tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10528005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).