1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid

C17H20ClNO4 — CID 166267189

IUPAC1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(Cc2c(Cl)oc3ccccc23)CC1
InChIInChI=1S/C17H20ClNO4/c1-22-11-17(16(20)21)6-8-19(9-7-17)10-13-12-4-2-3-5-14(12)23-15(13)18/h2-5H,6-11H2,1H3,(H,20,21)
InChIKeySXWQUBGOYHMUDE-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid

1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid (PubChem CID 166267189) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
PubChem CID166267189
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(Cc2c(Cl)oc3ccccc23)CC1
InChIInChI=1S/C17H20ClNO4/c1-22-11-17(16(20)21)6-8-19(9-7-17)10-13-12-4-2-3-5-14(12)23-15(13)18/h2-5H,6-11H2,1H3,(H,20,21)
InChIKeySXWQUBGOYHMUDE-UHFFFAOYSA-N
XLogP3.40
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid (CID 166267189) is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid is COCC1(C(=O)O)CCN(Cc2c(Cl)oc3ccccc23)CC1.
What is the InChIKey of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid?
The InChIKey is SXWQUBGOYHMUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-22-11-17(16(20)21)6-8-19(9-7-17)10-13-12-4-2-3-5-14(12)23-15(13)18/h2-5H,6-11H2,1H3,(H,20,21).
What are the key properties of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid?
1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 337.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166267189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).