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

C10H17NO5S — CID 81072840

IUPAC3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-4-7(5-8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQIWLTFZWKYNCFY-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.44
Rot. Bonds5

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

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid (PubChem CID 81072840) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
PubChem CID81072840
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-4-7(5-8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQIWLTFZWKYNCFY-UHFFFAOYSA-N
XLogP0.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylpentanoic acid
CID 24744938
(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
CID 24745096
2-[1-(1-Ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64603787
2-[1-(2-Methyl-2-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
CID 64603931
2-(1-Tert-butylsulfonylazetidin-3-yl)acetic acid
CID 64616611
4-[2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid
CID 79873560
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylpentanoic acid
CID 79873801
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid
CID 79874709
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid
CID 79874924
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
CID 79874925
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
CID 79875272
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid
CID 79875273

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid (CID 81072840) is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The canonical SMILES for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid is CCC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The InChIKey is QIWLTFZWKYNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-4-7(5-8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid is sourced from PubChem (CID 81072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).