(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C20H19N3O6 — CID 9056569

IUPAC(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C20H19N3O6/c1-12(24)13-3-5-15(6-4-13)21-20(26)14-9-19(25)22(11-14)17-8-7-16(23(27)28)10-18(17)29-2/h3-8,10,14H,9,11H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyFZTHMYSTGIUSMG-AWEZNQCLSA-N
MW397.39 g/mol
LogP2.80
Rot. Bonds6

About (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056569) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056569
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C20H19N3O6/c1-12(24)13-3-5-15(6-4-13)21-20(26)14-9-19(25)22(11-14)17-8-7-16(23(27)28)10-18(17)29-2/h3-8,10,14H,9,11H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyFZTHMYSTGIUSMG-AWEZNQCLSA-N
XLogP2.80
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9351557
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056569) is (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(C(C)=O)cc2)CC1=O.
What is the InChIKey of (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FZTHMYSTGIUSMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12(24)13-3-5-15(6-4-13)21-20(26)14-9-19(25)22(11-14)17-8-7-16(23(27)28)10-18(17)29-2/h3-8,10,14H,9,11H2,1-2H3,(H,21,26)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).