3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate

C19H17N2O5- — CID 2126425

IUPAC3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate
SMILESCOc1ccccc1N1C(=O)C[C@H](Nc2cc(C(=O)[O-])ccc2C)C1=O
InChIInChI=1S/C19H18N2O5/c1-11-7-8-12(19(24)25)9-13(11)20-14-10-17(22)21(18(14)23)15-5-3-4-6-16(15)26-2/h3-9,14,20H,10H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1
InChIKeyKTFHFFGAXPBKIY-AWEZNQCLSA-M
MW353.35 g/mol
LogP1.11
Rot. Bonds5

About 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate

3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate (PubChem CID 2126425) has the molecular formula C19H17N2O5- and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate
PubChem CID2126425
Molecular FormulaC19H17N2O5-
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate
SMILESCOc1ccccc1N1C(=O)C[C@H](Nc2cc(C(=O)[O-])ccc2C)C1=O
InChIInChI=1S/C19H18N2O5/c1-11-7-8-12(19(24)25)9-13(11)20-14-10-17(22)21(18(14)23)15-5-3-4-6-16(15)26-2/h3-9,14,20H,10H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1
InChIKeyKTFHFFGAXPBKIY-AWEZNQCLSA-M
XLogP1.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoroanilino)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 43844574
(3R)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 51860137
4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 51568688
(3R)-3-(3,4-dichloroanilino)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 93235214
(3R)-3-(2-methoxyanilino)-1-(2,4,6-trimethylphenyl)pyrrolidine-2,5-dione
CID 98188035
3-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 17078305
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
(3R)-3-(2-methoxy-5-methylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2440458
3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43844287
(3S)-1-(2-fluorophenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 93235246
(3R)-1-(2,3-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 51859892

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate?
The IUPAC name of 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate (CID 2126425) is 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate.
What is the SMILES notation for 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate?
The canonical SMILES for 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate is COc1ccccc1N1C(=O)C[C@H](Nc2cc(C(=O)[O-])ccc2C)C1=O.
What is the InChIKey of 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate?
The InChIKey is KTFHFFGAXPBKIY-AWEZNQCLSA-M. The full InChI is InChI=1S/C19H18N2O5/c1-11-7-8-12(19(24)25)9-13(11)20-14-10-17(22)21(18(14)23)15-5-3-4-6-16(15)26-2/h3-9,14,20H,10H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate?
3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate has a molecular weight of 353.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate is sourced from PubChem (CID 2126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).