1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one

C18H27NO4S — CID 3731558

IUPAC1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)15-8-6-14(7-9-15)12-24(22,23)13-16(20)11-19-10-4-5-17(19)21/h6-9,16,20H,4-5,10-13H2,1-3H3
InChIKeyGCVNOKCUAJGEQR-UHFFFAOYSA-N
MW353.48 g/mol
LogP1.88
Rot. Bonds6

About 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one

1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 3731558) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID3731558
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)15-8-6-14(7-9-15)12-24(22,23)13-16(20)11-19-10-4-5-17(19)21/h6-9,16,20H,4-5,10-13H2,1-3H3
InChIKeyGCVNOKCUAJGEQR-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one (CID 3731558) is 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one is CC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is GCVNOKCUAJGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-18(2,3)15-8-6-14(7-9-15)12-24(22,23)13-16(20)11-19-10-4-5-17(19)21/h6-9,16,20H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 353.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butylphenyl)methylsulfonyl]-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 3731558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).