(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C11H21NO5S — CID 87098865

IUPAC(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-10(2,3)11(4)6-8(17-18(5,15)16)7-12(11)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)/t8-,11+/m0/s1
InChIKeyRDUPXGJNRBHTMV-GZMMTYOYSA-N
MW279.36 g/mol
LogP1.52
Rot. Bonds2

About (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87098865) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87098865
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-10(2,3)11(4)6-8(17-18(5,15)16)7-12(11)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)/t8-,11+/m0/s1
InChIKeyRDUPXGJNRBHTMV-GZMMTYOYSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(2R,4S)-2-tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 66670475
(2S,4S)-2-tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 68850019
(2R)-2-tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 69229135
2-Tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 77160736
(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,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87137420

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87098865) is (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(C)C[C@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is RDUPXGJNRBHTMV-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-10(2,3)11(4)6-8(17-18(5,15)16)7-12(11)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)/t8-,11+/m0/s1.
What are the key properties of (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87098865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).