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

C11H17NO5S — CID 79876142

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)C(=O)N(CC2CCCC2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H17NO5S/c1-11(2)10(15)12(18(11,16)17)6-7-4-3-5-8(7)9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCEZLOKPIJOOIHS-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.44
Rot. Bonds3

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

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 79876142) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID79876142
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)C(=O)N(CC2CCCC2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H17NO5S/c1-11(2)10(15)12(18(11,16)17)6-7-4-3-5-8(7)9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCEZLOKPIJOOIHS-UHFFFAOYSA-N
XLogP0.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 79876142) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid is CC1(C)C(=O)N(CC2CCCC2C(=O)O)S1(=O)=O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is CEZLOKPIJOOIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-11(2)10(15)12(18(11,16)17)6-7-4-3-5-8(7)9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79876142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).