(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25NO6 — CID 8634409

IUPAC(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2OC)C1
InChIInChI=1S/C23H25NO6/c1-14-5-7-21(29-4)19(9-14)24-12-17(11-22(24)26)23(27)30-13-18-10-16(15(2)25)6-8-20(18)28-3/h5-10,17H,11-13H2,1-4H3/t17-/m0/s1
InChIKeyBYXFIZSLBOWBPI-KRWDZBQOSA-N
MW411.45 g/mol
LogP3.31
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8634409) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8634409
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2OC)C1
InChIInChI=1S/C23H25NO6/c1-14-5-7-21(29-4)19(9-14)24-12-17(11-22(24)26)23(27)30-13-18-10-16(15(2)25)6-8-20(18)28-3/h5-10,17H,11-13H2,1-4H3/t17-/m0/s1
InChIKeyBYXFIZSLBOWBPI-KRWDZBQOSA-N
XLogP3.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908582
(2-cyanophenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588799
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634469
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634356
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634385
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8634409) is (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2OC)C1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BYXFIZSLBOWBPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14-5-7-21(29-4)19(9-14)24-12-17(11-22(24)26)23(27)30-13-18-10-16(15(2)25)6-8-20(18)28-3/h5-10,17H,11-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8634409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).