(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid

C13H21NO5S — CID 87071400

IUPAC(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)C[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-6-7-13(12(2,3)4)8-10(19-20(5,17)18)9-14(13)11(15)16/h1,10H,7-9H2,2-5H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyCHCJDECRLDZQGC-MFKMUULPSA-N
MW303.38 g/mol
LogP1.52
Rot. Bonds3

About (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87071400) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87071400
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)C[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-6-7-13(12(2,3)4)8-10(19-20(5,17)18)9-14(13)11(15)16/h1,10H,7-9H2,2-5H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyCHCJDECRLDZQGC-MFKMUULPSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098828
(2R,4R)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87070239
(2S,4R)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87070616
(2S,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87071112
(2R,4S)-2-tert-butyl-4-hydroxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87071276
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,3S)-2-tert-butyl-3-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 87137420
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87071400) is (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CC[C@@]1(C(C)(C)C)C[C@@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is CHCJDECRLDZQGC-MFKMUULPSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-6-7-13(12(2,3)4)8-10(19-20(5,17)18)9-14(13)11(15)16/h1,10H,7-9H2,2-5H3,(H,15,16)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-4-methylsulfonyloxy-2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87071400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).