1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

C17H21NO4 — CID 122125323

IUPAC1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc2oc(CN3CC(C)CC(C(=O)O)C3)cc2c1
InChIInChI=1S/C17H21NO4/c1-11-5-13(17(19)20)9-18(8-11)10-15-7-12-6-14(21-2)3-4-16(12)22-15/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyOERWYHWALNYBMG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125323) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125323
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc2oc(CN3CC(C)CC(C(=O)O)C3)cc2c1
InChIInChI=1S/C17H21NO4/c1-11-5-13(17(19)20)9-18(8-11)10-15-7-12-6-14(21-2)3-4-16(12)22-15/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyOERWYHWALNYBMG-UHFFFAOYSA-N
XLogP2.98
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770386
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121159
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 129470332
1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125504
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-[(4-methoxynaphthalen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125111
1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 143575232
5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295449
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125323) is 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is COc1ccc2oc(CN3CC(C)CC(C(=O)O)C3)cc2c1.
What is the InChIKey of 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is OERWYHWALNYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-5-13(17(19)20)9-18(8-11)10-15-7-12-6-14(21-2)3-4-16(12)22-15/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).