1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H17N3O6 — CID 50879726

IUPAC1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H17N3O6/c1-23-12-7-10(17(21)22)2-3-11(12)15-4-5-16-8-9(14(19)20)6-13(16)18/h2-3,7,9,15H,4-6,8H2,1H3,(H,19,20)
InChIKeyPTDYZBOPXPMHGC-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.95
Rot. Bonds7

About 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50879726) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50879726
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H17N3O6/c1-23-12-7-10(17(21)22)2-3-11(12)15-4-5-16-8-9(14(19)20)6-13(16)18/h2-3,7,9,15H,4-6,8H2,1H3,(H,19,20)
InChIKeyPTDYZBOPXPMHGC-UHFFFAOYSA-N
XLogP0.95
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879749
1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879714
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108767439
1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081161
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
N-(2-methoxy-4-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108745144
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082537
1-benzyl-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17478737
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50879726) is 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PTDYZBOPXPMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-23-12-7-10(17(21)22)2-3-11(12)15-4-5-16-8-9(14(19)20)6-13(16)18/h2-3,7,9,15H,4-6,8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50879726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).