2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid

C17H25NO4 — CID 166289526

IUPAC2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cc3c(o2)CCCC3)CC1
InChIInChI=1S/C17H25NO4/c1-21-16(17(19)20)12-6-8-18(9-7-12)11-14-10-13-4-2-3-5-15(13)22-14/h10,12,16H,2-9,11H2,1H3,(H,19,20)
InChIKeyCPGGTRDNPRVJAI-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.47
Rot. Bonds5

About 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid

2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 166289526) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID166289526
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cc3c(o2)CCCC3)CC1
InChIInChI=1S/C17H25NO4/c1-21-16(17(19)20)12-6-8-18(9-7-12)11-14-10-13-4-2-3-5-15(13)22-14/h10,12,16H,2-9,11H2,1H3,(H,19,20)
InChIKeyCPGGTRDNPRVJAI-UHFFFAOYSA-N
XLogP2.47
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid (CID 166289526) is 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid is COC(C(=O)O)C1CCN(Cc2cc3c(o2)CCCC3)CC1.
What is the InChIKey of 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is CPGGTRDNPRVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-21-16(17(19)20)12-6-8-18(9-7-12)11-14-10-13-4-2-3-5-15(13)22-14/h10,12,16H,2-9,11H2,1H3,(H,19,20).
What are the key properties of 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid?
2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 166289526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).