(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C15H21NO4S — CID 54048299

IUPAC(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)11-7-4-5-9-13(11)21(19,20)16-10-6-8-12(16)14(17)18/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyLRCKURUMUFNDKJ-LBPRGKRZSA-N
MW311.40 g/mol
LogP2.22
Rot. Bonds3

About (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 54048299) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID54048299
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)11-7-4-5-9-13(11)21(19,20)16-10-6-8-12(16)14(17)18/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyLRCKURUMUFNDKJ-LBPRGKRZSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166385554
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
1-(1H-indol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 167910792
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 54048299) is (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid is CC(C)(C)c1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is LRCKURUMUFNDKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)11-7-4-5-9-13(11)21(19,20)16-10-6-8-12(16)14(17)18/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54048299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).