ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H24N2O6 — CID 9395534

IUPACethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C22H24N2O6/c1-4-30-22(27)16-7-5-6-8-17(16)23-21(26)14-11-20(25)24(13-14)18-12-15(28-2)9-10-19(18)29-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyMFNPRHMLBOJBBV-AWEZNQCLSA-N
MW412.44 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9395534) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9395534
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C22H24N2O6/c1-4-30-22(27)16-7-5-6-8-17(16)23-21(26)14-11-20(25)24(13-14)18-12-15(28-2)9-10-19(18)29-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyMFNPRHMLBOJBBV-AWEZNQCLSA-N
XLogP2.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108788303
ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40655624
(3S)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935649
(3R)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935647
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
ethyl 2-[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113186501
ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188992
methyl 2-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
CID 86803908
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
CID 99789024
N-(2-tert-butylphenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42904433
ethyl 2-[[(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9365051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9395534) is ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1.
What is the InChIKey of ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is MFNPRHMLBOJBBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-4-30-22(27)16-7-5-6-8-17(16)23-21(26)14-11-20(25)24(13-14)18-12-15(28-2)9-10-19(18)29-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 412.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9395534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).