1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid

C17H23NO5S — CID 122104498

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23NO5S/c1-12-2-4-15(17(19)20)11-18(12)24(21,22)9-7-13-3-5-16-14(10-13)6-8-23-16/h3,5,10,12,15H,2,4,6-9,11H2,1H3,(H,19,20)
InChIKeyUZCPUNCARSJRER-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.68
Rot. Bonds5

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104498) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122104498
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23NO5S/c1-12-2-4-15(17(19)20)11-18(12)24(21,22)9-7-13-3-5-16-14(10-13)6-8-23-16/h3,5,10,12,15H,2,4,6-9,11H2,1H3,(H,19,20)
InChIKeyUZCPUNCARSJRER-UHFFFAOYSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103555
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083362
1-(3-fluoropropylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104299
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]butan-2-amine
CID 81195482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid (CID 122104498) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is UZCPUNCARSJRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-2-4-15(17(19)20)11-18(12)24(21,22)9-7-13-3-5-16-14(10-13)6-8-23-16/h3,5,10,12,15H,2,4,6-9,11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).