1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C15H21NO5S — CID 3745063

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyLHWUEWUYTCXHHH-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.19
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 3745063) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID3745063
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyLHWUEWUYTCXHHH-UHFFFAOYSA-N
XLogP1.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 3745063) is 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LHWUEWUYTCXHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3745063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).