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

C10H15NO5S — CID 79874043

IUPAC2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC(C(=O)O)(C1CC1)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H15NO5S/c1-9(2)7(12)11(17(9,15)16)10(3,8(13)14)6-4-5-6/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyVLMHCLILILANFO-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.19
Rot. Bonds3

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

2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (PubChem CID 79874043) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
PubChem CID79874043
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC(C(=O)O)(C1CC1)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H15NO5S/c1-9(2)7(12)11(17(9,15)16)10(3,8(13)14)6-4-5-6/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyVLMHCLILILANFO-UHFFFAOYSA-N
XLogP0.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.19
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)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (CID 79874043) is 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid is CC(C(=O)O)(C1CC1)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The InChIKey is VLMHCLILILANFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-9(2)7(12)11(17(9,15)16)10(3,8(13)14)6-4-5-6/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
2-cyclopropyl-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.19, 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)propanoic acid is sourced from PubChem (CID 79874043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).