1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid

C15H18FNO3 — CID 66365126

IUPAC1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC2Cc3cc(F)ccc3O2)CC1
InChIInChI=1S/C15H18FNO3/c16-12-1-2-14-11(7-12)8-13(20-14)9-17-5-3-10(4-6-17)15(18)19/h1-2,7,10,13H,3-6,8-9H2,(H,18,19)
InChIKeyWULYWRGEQIXWHM-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.93
Rot. Bonds3

About 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid

1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 66365126) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID66365126
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC2Cc3cc(F)ccc3O2)CC1
InChIInChI=1S/C15H18FNO3/c16-12-1-2-14-11(7-12)8-13(20-14)9-17-5-3-10(4-6-17)15(18)19/h1-2,7,10,13H,3-6,8-9H2,(H,18,19)
InChIKeyWULYWRGEQIXWHM-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid (CID 66365126) is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CC2Cc3cc(F)ccc3O2)CC1.
What is the InChIKey of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WULYWRGEQIXWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-12-1-2-14-11(7-12)8-13(20-14)9-17-5-3-10(4-6-17)15(18)19/h1-2,7,10,13H,3-6,8-9H2,(H,18,19).
What are the key properties of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66365126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).