(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C21H21NO3 — CID 95596938

IUPAC(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1[C@H]1CCN(C(=O)C[C@@H]2OC(=O)c3ccccc32)C1
InChIInChI=1S/C21H21NO3/c1-14-6-2-3-7-16(14)15-10-11-22(13-15)20(23)12-19-17-8-4-5-9-18(17)21(24)25-19/h2-9,15,19H,10-13H2,1H3/t15-,19-/m0/s1
InChIKeyMEJHLYQPLAWMGO-KXBFYZLASA-N
MW335.40 g/mol
LogP3.61
Rot. Bonds3

About (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 95596938) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID95596938
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1[C@H]1CCN(C(=O)C[C@@H]2OC(=O)c3ccccc32)C1
InChIInChI=1S/C21H21NO3/c1-14-6-2-3-7-16(14)15-10-11-22(13-15)20(23)12-19-17-8-4-5-9-18(17)21(24)25-19/h2-9,15,19H,10-13H2,1H3/t15-,19-/m0/s1
InChIKeyMEJHLYQPLAWMGO-KXBFYZLASA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2477905
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
(3R)-3-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 9235506
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-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 95295911
(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 9104995
4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 94821461
(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 9119554
trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129467421
4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
CID 28769074
3-[2-oxo-2-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 154836298

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 95596938) is (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is Cc1ccccc1[C@H]1CCN(C(=O)C[C@@H]2OC(=O)c3ccccc32)C1.
What is the InChIKey of (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is MEJHLYQPLAWMGO-KXBFYZLASA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-6-2-3-7-16(14)15-10-11-22(13-15)20(23)12-19-17-8-4-5-9-18(17)21(24)25-19/h2-9,15,19H,10-13H2,1H3/t15-,19-/m0/s1.
What are the key properties of (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 335.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 95596938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).