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

C11H21NO5S — CID 87158198

IUPAC(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](COS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-8(7-17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyJFAREXADJNRSTJ-IENPIDJESA-N
MW279.36 g/mol
LogP1.38
Rot. Bonds3

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

(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87158198) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID87158198
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](COS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-8(7-17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyJFAREXADJNRSTJ-IENPIDJESA-N
XLogP1.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.38
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

(3S)-2-tert-butyl-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 90107357
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-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094456
(2R)-2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094457
2-Tert-butyl-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094527
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 87158198) is (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](COS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JFAREXADJNRSTJ-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)9-8(7-17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/t8-,9?/m0/s1.
What are the key properties of (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87158198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).