1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid

C21H25NO4S — CID 174960067

IUPAC1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C21H25NO4S/c1-21(2,3)17-14-18(15-10-6-4-7-11-15)22(19(17)20(23)24)27(25,26)16-12-8-5-9-13-16/h4-13,17-19H,14H2,1-3H3,(H,23,24)
InChIKeyVXUZEEIZUVVSKT-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.94
Rot. Bonds4

About 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid

1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 174960067) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID174960067
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C21H25NO4S/c1-21(2,3)17-14-18(15-10-6-4-7-11-15)22(19(17)20(23)24)27(25,26)16-12-8-5-9-13-16/h4-13,17-19H,14H2,1-3H3,(H,23,24)
InChIKeyVXUZEEIZUVVSKT-UHFFFAOYSA-N
XLogP3.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid (CID 174960067) is 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)C1CC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is VXUZEEIZUVVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2,3)17-14-18(15-10-6-4-7-11-15)22(19(17)20(23)24)27(25,26)16-12-8-5-9-13-16/h4-13,17-19H,14H2,1-3H3,(H,23,24).
What are the key properties of 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid?
1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 387.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-tert-butyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174960067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).