[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

C20H30N2O4S — CID 167986877

IUPAC[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-14-6-5-11-21(14)19(24)18-12-16(23)13-22(18)27(25,26)17-9-7-15(8-10-17)20(2,3)4/h7-10,14,16,18,23H,5-6,11-13H2,1-4H3/t14-,16-,18+/m1/s1
InChIKeyPVECLHCLXCCXLB-KYJSFNMBSA-N
MW394.54 g/mol
LogP2.12
Rot. Bonds3

About [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 167986877) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID167986877
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-14-6-5-11-21(14)19(24)18-12-16(23)13-22(18)27(25,26)17-9-7-15(8-10-17)20(2,3)4/h7-10,14,16,18,23H,5-6,11-13H2,1-4H3/t14-,16-,18+/m1/s1
InChIKeyPVECLHCLXCCXLB-KYJSFNMBSA-N
XLogP2.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 16196841
4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid hydroxyamide
CID 25141282
4-{1-[(4-Tert-butylphenyl)sulfonyl]prolyl}morpholine
CID 2961720
N-Tosyl-4-hydroxyproline amide
CID 617554
Tosyl-d-prolyl-d-hydroxyprolin-mono-hydrat
CID 129655458
Tosyl-l-prolyl-l-hydroxyproline monohydrate
CID 129655812
Tosyl-l-prolyl-l-hydroxyproline
CID 129655813
1-(4-Tert-butylbenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3745063
N-Tosyl-4-hydroxyprolylglycine ethyl ester
CID 617551
2-[[4-Hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 617552
N-Tosyl-4-hydroxy-l-prolylglycine
CID 22295091
N-Acetyl-O-p-toluenesulfonyl-4-hydroxy-l-proline amide
CID 54284070

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 167986877) is [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is PVECLHCLXCCXLB-KYJSFNMBSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-14-6-5-11-21(14)19(24)18-12-16(23)13-22(18)27(25,26)17-9-7-15(8-10-17)20(2,3)4/h7-10,14,16,18,23H,5-6,11-13H2,1-4H3/t14-,16-,18+/m1/s1.
What are the key properties of [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 167986877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).