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

C17H21NO3 — CID 122040712

IUPAC1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCCc1oc2ccccc2c1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-2-15-14(13-7-3-4-8-16(13)21-15)11-18-9-5-6-12(10-18)17(19)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyOQWGNMHWVWIUDW-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds4

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

1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 122040712) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID122040712
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCCc1oc2ccccc2c1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-2-15-14(13-7-3-4-8-16(13)21-15)11-18-9-5-6-12(10-18)17(19)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyOQWGNMHWVWIUDW-UHFFFAOYSA-N
XLogP3.29
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-amino-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-ol;dihydrochloride
CID 154906463
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 102959581
1-[(2-prop-2-enoxynaphthalen-1-yl)methyl]piperidine-3-carboxylic acid
CID 54848110
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid
CID 124694319
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-(2-methoxyethyl)piperazine
CID 112804969
1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 6603145
[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-yl]methanamine
CID 106589409
1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]piperidine-3-carboxylic acid
CID 122040798
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
4-[[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 138003676

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid (CID 122040712) is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid is CCc1oc2ccccc2c1CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is OQWGNMHWVWIUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-15-14(13-7-3-4-8-16(13)21-15)11-18-9-5-6-12(10-18)17(19)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid?
1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).