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

C9H13NO5S — CID 79874493

IUPAC2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
SMILESCC1(C)C(=O)N(C(C(=O)O)C2CC2)S1(=O)=O
InChIInChI=1S/C9H13NO5S/c1-9(2)8(13)10(16(9,14)15)6(7(11)12)5-3-4-5/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyAPHKZQBHGUALAC-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.20
Rot. Bonds3

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

2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid (PubChem CID 79874493) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
PubChem CID79874493
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
SMILESCC1(C)C(=O)N(C(C(=O)O)C2CC2)S1(=O)=O
InChIInChI=1S/C9H13NO5S/c1-9(2)8(13)10(16(9,14)15)6(7(11)12)5-3-4-5/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyAPHKZQBHGUALAC-UHFFFAOYSA-N
XLogP-0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid (CID 79874493) is 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid is CC1(C)C(=O)N(C(C(=O)O)C2CC2)S1(=O)=O.
What is the InChIKey of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The InChIKey is APHKZQBHGUALAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-9(2)8(13)10(16(9,14)15)6(7(11)12)5-3-4-5/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid has a molecular weight of 247.27 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid is sourced from PubChem (CID 79874493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).