1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid

C16H21NO3 — CID 106745447

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-11-8-14(16(18)19)4-6-17(11)10-12-2-3-15-13(9-12)5-7-20-15/h2-3,9,11,14H,4-8,10H2,1H3,(H,18,19)
InChIKeyHPAMIIRZZSKVNF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745447) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106745447
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-11-8-14(16(18)19)4-6-17(11)10-12-2-3-15-13(9-12)5-7-20-15/h2-3,9,11,14H,4-8,10H2,1H3,(H,18,19)
InChIKeyHPAMIIRZZSKVNF-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104498
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
CID 136583552
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 138988946
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 171323939

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid (CID 106745447) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is HPAMIIRZZSKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-14(16(18)19)4-6-17(11)10-12-2-3-15-13(9-12)5-7-20-15/h2-3,9,11,14H,4-8,10H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).