1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid

C14H16N2O6 — CID 122058970

IUPAC1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-2-22-14(19)10-8-9(5-6-11(10)16(20)21)15-7-3-4-12(15)13(17)18/h5-6,8,12H,2-4,7H2,1H3,(H,17,18)
InChIKeyBZUWWHYORORYKB-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.82
Rot. Bonds5

About 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid

1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 122058970) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID122058970
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-2-22-14(19)10-8-9(5-6-11(10)16(20)21)15-7-3-4-12(15)13(17)18/h5-6,8,12H,2-4,7H2,1H3,(H,17,18)
InChIKeyBZUWWHYORORYKB-UHFFFAOYSA-N
XLogP1.82
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.82
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

1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 122058970) is 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid is CCOC(=O)c1cc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZUWWHYORORYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-2-22-14(19)10-8-9(5-6-11(10)16(20)21)15-7-3-4-12(15)13(17)18/h5-6,8,12H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid?
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).