(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid

C11H21NO8S2 — CID 87456940

IUPAC(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO8S2/c1-11(2,3)9-8(20-22(5,17)18)7(19-21(4,15)16)6-12(9)10(13)14/h7-9H,6H2,1-5H3,(H,13,14)/t7-,8+,9?/m0/s1
InChIKeyQOCKPSBZEGUHDG-ZQTLJVIJSA-N
MW359.42 g/mol
LogP0.08
Rot. Bonds4

About (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid

(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid (PubChem CID 87456940) has the molecular formula C11H21NO8S2 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid
PubChem CID87456940
Molecular FormulaC11H21NO8S2
Molecular Weight359.42 g/mol
Exact Mass359.07
IUPAC Name(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO8S2/c1-11(2,3)9-8(20-22(5,17)18)7(19-21(4,15)16)6-12(9)10(13)14/h7-9H,6H2,1-5H3,(H,13,14)/t7-,8+,9?/m0/s1
InChIKeyQOCKPSBZEGUHDG-ZQTLJVIJSA-N
XLogP0.08
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.08
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
(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 90107357
(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
2-Tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094527
(2R,4S)-2-(2,2-dimethylpropyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098864
(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098865
(2R,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87137420
(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87158198
(3R)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292137
(3S)-2-tert-butyl-3-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87292696

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid (CID 87456940) is (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is QOCKPSBZEGUHDG-ZQTLJVIJSA-N. The full InChI is InChI=1S/C11H21NO8S2/c1-11(2,3)9-8(20-22(5,17)18)7(19-21(4,15)16)6-12(9)10(13)14/h7-9H,6H2,1-5H3,(H,13,14)/t7-,8+,9?/m0/s1.
What are the key properties of (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid?
(3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-tert-butyl-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87456940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).