3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid

C13H17N3O5 — CID 107325385

IUPAC3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2CCC(N)(C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-2-21-11-6-9(5-10(7-11)16(19)20)15-4-3-13(14,8-15)12(17)18/h5-7H,2-4,8,14H2,1H3,(H,17,18)
InChIKeyMMPMSHKUPZKDAZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.99
Rot. Bonds5

About 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid

3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 107325385) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID107325385
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2CCC(N)(C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-2-21-11-6-9(5-10(7-11)16(19)20)15-4-3-13(14,8-15)12(17)18/h5-7H,2-4,8,14H2,1H3,(H,17,18)
InChIKeyMMPMSHKUPZKDAZ-UHFFFAOYSA-N
XLogP0.99
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.99
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-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325477
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
3-amino-1-(4-ethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325451
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
3-amino-1-(4-ethoxy-6-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325390
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 107325385) is 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid is CCOc1cc(N2CCC(N)(C(=O)O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MMPMSHKUPZKDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-21-11-6-9(5-10(7-11)16(19)20)15-4-3-13(14,8-15)12(17)18/h5-7H,2-4,8,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).