1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid

C17H21NO3 — CID 65068817

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1cc2ccccc2o1)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-12(15-10-13-6-3-4-7-14(13)21-15)18-9-5-8-17(2,11-18)16(19)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyBLHJKQKPRWLARY-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.68
Rot. Bonds3

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid

1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 65068817) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID65068817
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1cc2ccccc2o1)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-12(15-10-13-6-3-4-7-14(13)21-15)18-9-5-8-17(2,11-18)16(19)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyBLHJKQKPRWLARY-UHFFFAOYSA-N
XLogP3.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068532
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068577
2-[1-[1-(1-benzofuran-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79609925
1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063666
1-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 82973699
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65069205
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
3-methyl-1-[1-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxylic acid
CID 65069204
1-[1-(furan-2-yl)propyl]-3-methylpiperidine-3-carboxylic acid
CID 65069150
1-(1-cyanoethyl)-3-methylpiperidine-3-carboxylic acid
CID 63136599

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid (CID 65068817) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid is CC(c1cc2ccccc2o1)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is BLHJKQKPRWLARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(15-10-13-6-3-4-7-14(13)21-15)18-9-5-8-17(2,11-18)16(19)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid?
1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65068817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).