2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C17H23NO5 — CID 107140716

IUPAC2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(OC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO5/c1-12-5-7-13(8-6-12)22-17(9-14(19)20)10-18(11-17)15(21)23-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyASRVGUKXTBCOST-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.84
Rot. Bonds4

About 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107140716) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107140716
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(OC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO5/c1-12-5-7-13(8-6-12)22-17(9-14(19)20)10-18(11-17)15(21)23-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyASRVGUKXTBCOST-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140665
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
2-[3-(2-methoxyethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140750
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyazetidin-3-yl]acetic acid
CID 165457653
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
2-[3-[2-(2-methoxyethoxy)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140978
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
2-[3-aminooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 165448168
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
2-[3-(2-methylpentoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141011
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107140716) is 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is Cc1ccc(OC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is ASRVGUKXTBCOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-5-7-13(8-6-12)22-17(9-14(19)20)10-18(11-17)15(21)23-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107140716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).