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

C16H19NO4 — CID 104595372

IUPAC1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C1COc2ccccc21
InChIInChI=1S/C16H19NO4/c1-16(15(19)20)8-4-5-9-17(16)14(18)12-10-21-13-7-3-2-6-11(12)13/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyZCPOFHJYTVAXQX-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.02
Rot. Bonds2

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

1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595372) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595372
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C1COc2ccccc21
InChIInChI=1S/C16H19NO4/c1-16(15(19)20)8-4-5-9-17(16)14(18)12-10-21-13-7-3-2-6-11(12)13/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyZCPOFHJYTVAXQX-UHFFFAOYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66395509
2-methyl-1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-2-carboxylic acid
CID 104524836
2,3-dihydro-1-benzofuran-3-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304370
2,3-dihydro-1-benzofuran-3-yl-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66244794
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 136525380
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681616
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657573
1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
2,3-dihydro-1-benzofuran-3-yl-(3-phenylmorpholin-4-yl)methanone
CID 71993262
[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124512887

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid (CID 104595372) is 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)C1COc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is ZCPOFHJYTVAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(15(19)20)8-4-5-9-17(16)14(18)12-10-21-13-7-3-2-6-11(12)13/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.02, 2 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-carbonyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).