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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Related Compounds

4-(methoxymethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 167777899
2-[1-[(2-chloro-1-benzofuran-3-yl)methyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 126800691
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114322212
3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 138004136
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115777523
1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
CID 154763103
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041216
2-chloro-1-benzofuran-3-carboxylic acid
CID 83818774
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877

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).