2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid

C12H17NO3S — CID 102660105

IUPAC2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid
SMILESCC(c1ccsc1)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H17NO3S/c1-9(10-3-4-17-6-10)13-7-12(2,8-13)16-5-11(14)15/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15)
InChIKeyKFRVVUBZDVDSET-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.98
Rot. Bonds5

About 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102660105) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid
PubChem CID102660105
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid
SMILESCC(c1ccsc1)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H17NO3S/c1-9(10-3-4-17-6-10)13-7-12(2,8-13)16-5-11(14)15/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15)
InChIKeyKFRVVUBZDVDSET-UHFFFAOYSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid (CID 102660105) is 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid is CC(c1ccsc1)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is KFRVVUBZDVDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(10-3-4-17-6-10)13-7-12(2,8-13)16-5-11(14)15/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(1-thiophen-3-ylethyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102660105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).