1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid

C13H14N2O6 — CID 122064608

IUPAC1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(N2CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-2-21-13(18)10-5-9(3-4-11(10)15(19)20)14-6-8(7-14)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17)
InChIKeyUKZZJXFECCJIAR-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.29
Rot. Bonds5

About 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid

1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid (PubChem CID 122064608) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
PubChem CID122064608
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(N2CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-2-21-13(18)10-5-9(3-4-11(10)15(19)20)14-6-8(7-14)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17)
InChIKeyUKZZJXFECCJIAR-UHFFFAOYSA-N
XLogP1.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.29
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)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
CID 175095993
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
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
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid (CID 122064608) is 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid is CCOC(=O)c1cc(N2CC(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid?
The InChIKey is UKZZJXFECCJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-2-21-13(18)10-5-9(3-4-11(10)15(19)20)14-6-8(7-14)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid?
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.29, 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)azetidine-3-carboxylic acid is sourced from PubChem (CID 122064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).