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

C16H21NO3 — CID 107072320

IUPAC1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(CC2COc3ccccc32)C1C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-5-4-8-17(15(11)16(18)19)9-12-10-20-14-7-3-2-6-13(12)14/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyHKKGHKRVNOWJRI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds3

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

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107072320) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107072320
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(CC2COc3ccccc32)C1C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-5-4-8-17(15(11)16(18)19)9-12-10-20-14-7-3-2-6-13(12)14/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyHKKGHKRVNOWJRI-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
CID 79230459
methyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-2-carboxylate
CID 115536905
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205
3-methyl-1-[2-(N-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 107072416
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylpiperidin-4-amine
CID 113284538
N-[[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 79230189
1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxylic acid
CID 104524796
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-3-carbaldehyde
CID 79230311
(2S)-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylpiperazine
CID 82756095
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N'-hydroxypiperidine-4-carboximidamide
CID 79229225
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 79219227
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-(2-methylcyclohexyl)methanamine
CID 79226192

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid (CID 107072320) is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(CC2COc3ccccc32)C1C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is HKKGHKRVNOWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-5-4-8-17(15(11)16(18)19)9-12-10-20-14-7-3-2-6-13(12)14/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.35, 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-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).