5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C16H22N2O3 — CID 86730581

IUPAC5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC(N)CC2)ccc2c1COC2=O
InChIInChI=1S/C16H22N2O3/c1-10-12(2-3-13-14(10)9-21-16(13)20)15(19)8-18-6-4-11(17)5-7-18/h2-3,11,15,19H,4-9,17H2,1H3/t15-/m0/s1
InChIKeyUTNWQKVPDFCWNH-HNNXBMFYSA-N
MW290.36 g/mol
LogP1.12
Rot. Bonds3

About 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 86730581) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID86730581
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC(N)CC2)ccc2c1COC2=O
InChIInChI=1S/C16H22N2O3/c1-10-12(2-3-13-14(10)9-21-16(13)20)15(19)8-18-6-4-11(17)5-7-18/h2-3,11,15,19H,4-9,17H2,1H3/t15-/m0/s1
InChIKeyUTNWQKVPDFCWNH-HNNXBMFYSA-N
XLogP1.12
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 86730581) is 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC(N)CC2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is UTNWQKVPDFCWNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-12(2-3-13-14(10)9-21-16(13)20)15(19)8-18-6-4-11(17)5-7-18/h2-3,11,15,19H,4-9,17H2,1H3/t15-/m0/s1.
What are the key properties of 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 86730581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).