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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Related Compounds

5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123436555
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
CID 140694642
5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118580014
1-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-3-(5-oxo-2H-furan-3-yl)imidazolidin-2-one
CID 122454045
5-[(1R)-2-[3-(aminomethyl)-3-methylpiperidin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90409940
5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 122668687
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036

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).