[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N2O6 — CID 7546840

IUPAC[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C22H22N2O6/c1-14(25)15-7-9-17(10-8-15)23-20(26)13-30-22(28)16-11-21(27)24(12-16)18-5-3-4-6-19(18)29-2/h3-10,16H,11-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyAWPCWJXVCIPSBY-INIZCTEOSA-N
MW410.43 g/mol
LogP2.43
Rot. Bonds7

About [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7546840) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7546840
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C22H22N2O6/c1-14(25)15-7-9-17(10-8-15)23-20(26)13-30-22(28)16-11-21(27)24(12-16)18-5-3-4-6-19(18)29-2/h3-10,16H,11-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyAWPCWJXVCIPSBY-INIZCTEOSA-N
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580264
[2-(4-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42016901
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466582
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164252
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126152620
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41134690
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466545

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7546840) is [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AWPCWJXVCIPSBY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-14(25)15-7-9-17(10-8-15)23-20(26)13-30-22(28)16-11-21(27)24(12-16)18-5-3-4-6-19(18)29-2/h3-10,16H,11-13H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7546840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).