(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C12H23NO8S2 — CID 87137420

IUPAC(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO8S2/c1-11(2,3)12(8-20-22(4,16)17)9(21-23(5,18)19)6-7-13(12)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)/t9-,12+/m0/s1
InChIKeyOXIOKAQLYFANOI-JOYOIKCWSA-N
MW373.45 g/mol
LogP0.48
Rot. Bonds5

About (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87137420) has the molecular formula C12H23NO8S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID87137420
Molecular FormulaC12H23NO8S2
Molecular Weight373.45 g/mol
Exact Mass373.09
IUPAC Name(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO8S2/c1-11(2,3)12(8-20-22(4,16)17)9(21-23(5,18)19)6-7-13(12)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)/t9-,12+/m0/s1
InChIKeyOXIOKAQLYFANOI-JOYOIKCWSA-N
XLogP0.48
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098828
(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87071400
2-Tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87094372
(2R)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87094373
(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098865
(2R)-2-tert-butyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87216520
(3R)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292137
(3S)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292696
(2S,4R)-2-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87332756
(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 87456940
2-Tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87555135
(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87675650

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 87137420) is (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is OXIOKAQLYFANOI-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H23NO8S2/c1-11(2,3)12(8-20-22(4,16)17)9(21-23(5,18)19)6-7-13(12)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87137420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).