2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid

C14H15F2NO3S — CID 116681172

IUPAC2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO3S/c1-8(14(19)20)9-5-17(6-9)13(18)7-21-10-2-3-11(15)12(16)4-10/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyXFGOEADVUYDXOE-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.24
Rot. Bonds5

About 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid

2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid (PubChem CID 116681172) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
PubChem CID116681172
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO3S/c1-8(14(19)20)9-5-17(6-9)13(18)7-21-10-2-3-11(15)12(16)4-10/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyXFGOEADVUYDXOE-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid (CID 116681172) is 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)CSc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid?
The InChIKey is XFGOEADVUYDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c1-8(14(19)20)9-5-17(6-9)13(18)7-21-10-2-3-11(15)12(16)4-10/h2-4,8-9H,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid has a molecular weight of 315.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).