1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid

C16H17F2NO4 — CID 155957113

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCN1C(=O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H17F2NO4/c17-16(18)4-5-19(12(9-16)15(21)22)14(20)8-10-1-2-13-11(7-10)3-6-23-13/h1-2,7,12H,3-6,8-9H2,(H,21,22)
InChIKeyQEVPPRAXZYIARC-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid

1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid (PubChem CID 155957113) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid
PubChem CID155957113
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCN1C(=O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H17F2NO4/c17-16(18)4-5-19(12(9-16)15(21)22)14(20)8-10-1-2-13-11(7-10)3-6-23-13/h1-2,7,12H,3-6,8-9H2,(H,21,22)
InChIKeyQEVPPRAXZYIARC-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120980227
(3R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholine-3-carboxylic acid
CID 125151737
2-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]morpholin-2-yl]acetic acid
CID 119247939
1-(1-bicyclo[2.1.0]pentanyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 168896058
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid (CID 155957113) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid is O=C(O)C1CC(F)(F)CCN1C(=O)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid?
The InChIKey is QEVPPRAXZYIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c17-16(18)4-5-19(12(9-16)15(21)22)14(20)8-10-1-2-13-11(7-10)3-6-23-13/h1-2,7,12H,3-6,8-9H2,(H,21,22).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid is sourced from PubChem (CID 155957113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).