2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid

C14H17NO4S — CID 102657412

IUPAC2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid
SMILESCc1ccsc1/C=C/C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C14H17NO4S/c1-10-5-6-20-11(10)3-4-12(16)15-8-14(2,9-15)19-7-13(17)18/h3-6H,7-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyLWOWWVJTNZEXKP-ONEGZZNKSA-N
MW295.36 g/mol
LogP1.77
Rot. Bonds5

About 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102657412) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid
PubChem CID102657412
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid
SMILESCc1ccsc1/C=C/C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C14H17NO4S/c1-10-5-6-20-11(10)3-4-12(16)15-8-14(2,9-15)19-7-13(17)18/h3-6H,7-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyLWOWWVJTNZEXKP-ONEGZZNKSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid (CID 102657412) is 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid is Cc1ccsc1/C=C/C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is LWOWWVJTNZEXKP-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-5-6-20-11(10)3-4-12(16)15-8-14(2,9-15)19-7-13(17)18/h3-6H,7-9H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of 2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.77, 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-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).