1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid

C17H19NO4 — CID 126771835

IUPAC1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCc1cc2ccccc2o1
InChIInChI=1S/C17H19NO4/c19-16(18-10-4-3-6-14(18)17(20)21)9-8-13-11-12-5-1-2-7-15(12)22-13/h1-2,5,7,11,14H,3-4,6,8-10H2,(H,20,21)
InChIKeyBXFCLFCQIWNDGY-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.83
Rot. Bonds4

About 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid

1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 126771835) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID126771835
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCc1cc2ccccc2o1
InChIInChI=1S/C17H19NO4/c19-16(18-10-4-3-6-14(18)17(20)21)9-8-13-11-12-5-1-2-7-15(12)22-13/h1-2,5,7,11,14H,3-4,6,8-10H2,(H,20,21)
InChIKeyBXFCLFCQIWNDGY-UHFFFAOYSA-N
XLogP2.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 67761065
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 91644859
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
(2S)-1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 125130518
(2S)-1-[3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 124683442
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99623401
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid (CID 126771835) is 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCc1cc2ccccc2o1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is BXFCLFCQIWNDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-16(18-10-4-3-6-14(18)17(20)21)9-8-13-11-12-5-1-2-7-15(12)22-13/h1-2,5,7,11,14H,3-4,6,8-10H2,(H,20,21).
What are the key properties of 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid?
1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 126771835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).