4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid

C9H15NO5S — CID 79875272

IUPAC4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCC(CCC(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(4-5-7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJPONZXKVKUFOJL-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.19
Rot. Bonds4

About 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid

4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (PubChem CID 79875272) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
PubChem CID79875272
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCC(CCC(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(4-5-7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJPONZXKVKUFOJL-UHFFFAOYSA-N
XLogP0.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylpentanoic acid
CID 24744938
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylpentanoic acid
CID 79873801
2-Cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
CID 79874493
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
CID 79874919
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
CID 79875268
5-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
CID 79875271
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
CID 79875451
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylpentanoic acid
CID 79875962
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid
CID 79876136
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid
CID 79876476
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylpentanoic acid
CID 79876477
2-[1-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopropyl]acetic acid
CID 79887140

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (CID 79875272) is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid is CC(CCC(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The InChIKey is JPONZXKVKUFOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(4-5-7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid is sourced from PubChem (CID 79875272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).