[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C19H19N3O7 — CID 9067837

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-12-4-5-14(8-16(12)22(26)27)20-17(23)11-29-19(25)13-7-18(24)21(9-13)10-15-3-2-6-28-15/h2-6,8,13H,7,9-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBTQVQUFRGVKMRT-ZDUSSCGKSA-N
MW401.38 g/mol
LogP2.03
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9067837) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9067837
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-12-4-5-14(8-16(12)22(26)27)20-17(23)11-29-19(25)13-7-18(24)21(9-13)10-15-3-2-6-28-15/h2-6,8,13H,7,9-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBTQVQUFRGVKMRT-ZDUSSCGKSA-N
XLogP2.03
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 17257865
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578186
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579509
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578688
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578239
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7554004
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578870
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 2116400
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553865
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577714
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579265
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42903907

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 9067837) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BTQVQUFRGVKMRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-12-4-5-14(8-16(12)22(26)27)20-17(23)11-29-19(25)13-7-18(24)21(9-13)10-15-3-2-6-28-15/h2-6,8,13H,7,9-11H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9067837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).