2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C10H19NO5S — CID 87555135

IUPAC2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)8-5-7(16-17(4,14)15)6-11(8)9(12)13/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyYQIANFULILMYPO-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.13
Rot. Bonds2

About 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87555135) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87555135
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)8-5-7(16-17(4,14)15)6-11(8)9(12)13/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyYQIANFULILMYPO-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.13
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
2-Methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 22393521
1,1-dimethylethyl (2R,4S)-2-(1-methylethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate
CID 57918858
(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87071400
2-Tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
CID 87077989
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87555135) is 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)C1CC(OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is YQIANFULILMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)8-5-7(16-17(4,14)15)6-11(8)9(12)13/h7-8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87555135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).