(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one

C21H23NO4 — CID 126723309

IUPAC(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CNC(=O)[C@@]2(C)C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-14(23)21(2)17(12-22-20(21)24)16-9-10-18(25-3)19(11-16)26-13-15-7-5-4-6-8-15/h4-11,17H,12-13H2,1-3H3,(H,22,24)/t17-,21-/m0/s1
InChIKeyBMYBHEKEDCCTJA-UWJYYQICSA-N
MW353.42 g/mol
LogP3.08
Rot. Bonds6

About (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one

(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 126723309) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID126723309
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CNC(=O)[C@@]2(C)C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-14(23)21(2)17(12-22-20(21)24)16-9-10-18(25-3)19(11-16)26-13-15-7-5-4-6-8-15/h4-11,17H,12-13H2,1-3H3,(H,22,24)/t17-,21-/m0/s1
InChIKeyBMYBHEKEDCCTJA-UWJYYQICSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one (CID 126723309) is (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one is COc1ccc([C@@H]2CNC(=O)[C@@]2(C)C(C)=O)cc1OCc1ccccc1.
What is the InChIKey of (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is BMYBHEKEDCCTJA-UWJYYQICSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(23)21(2)17(12-22-20(21)24)16-9-10-18(25-3)19(11-16)26-13-15-7-5-4-6-8-15/h4-11,17H,12-13H2,1-3H3,(H,22,24)/t17-,21-/m0/s1.
What are the key properties of (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one?
(3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-acetyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 126723309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).