1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one

C17H26N2O5S — CID 44609907

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(N2CCC(C)(S(=O)(=O)C3CCOCC3)C2=O)on1
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)13-11-14(24-18-13)19-8-7-17(4,15(19)20)25(21,22)12-5-9-23-10-6-12/h11-12H,5-10H2,1-4H3
InChIKeyNGWSCYIGSYUCGX-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.06
Rot. Bonds3

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one (PubChem CID 44609907) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one
PubChem CID44609907
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(N2CCC(C)(S(=O)(=O)C3CCOCC3)C2=O)on1
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)13-11-14(24-18-13)19-8-7-17(4,15(19)20)25(21,22)12-5-9-23-10-6-12/h11-12H,5-10H2,1-4H3
InChIKeyNGWSCYIGSYUCGX-UHFFFAOYSA-N
XLogP2.06
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one (CID 44609907) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one is CC(C)(C)c1cc(N2CCC(C)(S(=O)(=O)C3CCOCC3)C2=O)on1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one?
The InChIKey is NGWSCYIGSYUCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-16(2,3)13-11-14(24-18-13)19-8-7-17(4,15(19)20)25(21,22)12-5-9-23-10-6-12/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one has a molecular weight of 370.47 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-3-(oxan-4-ylsulfonyl)pyrrolidin-2-one is sourced from PubChem (CID 44609907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).