(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one

C16H18N2O4 — CID 2477905

IUPAC(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCC(=O)N1CCN(C(=O)C[C@H]2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C16H18N2O4/c1-11(19)17-6-8-18(9-7-17)15(20)10-14-12-4-2-3-5-13(12)16(21)22-14/h2-5,14H,6-10H2,1H3/t14-/m1/s1
InChIKeyBNAUHUMLQUDITK-CQSZACIVSA-N
MW302.33 g/mol
LogP0.98
Rot. Bonds2

About (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one

(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 2477905) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID2477905
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCC(=O)N1CCN(C(=O)C[C@H]2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C16H18N2O4/c1-11(19)17-6-8-18(9-7-17)15(20)10-14-12-4-2-3-5-13(12)16(21)22-14/h2-5,14H,6-10H2,1H3/t14-/m1/s1
InChIKeyBNAUHUMLQUDITK-CQSZACIVSA-N
XLogP0.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 9104995
(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 9119554
(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 95596938
3-[2-[8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3782615
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3817060
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 23820641
3-[2-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3504433
N-[2-oxo-2-[2-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3366695
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 2477905) is (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one is CC(=O)N1CCN(C(=O)C[C@H]2OC(=O)c3ccccc32)CC1.
What is the InChIKey of (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is BNAUHUMLQUDITK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(19)17-6-8-18(9-7-17)15(20)10-14-12-4-2-3-5-13(12)16(21)22-14/h2-5,14H,6-10H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 302.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2477905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).