2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid

C13H16N2O4 — CID 103243126

IUPAC2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c16-13(17)11-5-6-12(11)14-8-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17)
InChIKeySXZIOXMYPFJWPG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid

2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 103243126) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
PubChem CID103243126
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c16-13(17)11-5-6-12(11)14-8-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17)
InChIKeySXZIOXMYPFJWPG-UHFFFAOYSA-N
XLogP1.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Acetamido-3-(4-nitrophenyl)propanoic acid
CID 2856612
3-amino-3-(4-nitrophenyl)propanoic Acid
CID 3796284
3-Amino-4-(4-nitrophenyl)butanoic acid hydrochloride
CID 53395061
7-[2-[3-(4-Nitrophenyl)propylamino]cyclopentyl]heptanoic acid
CID 44383068
(2S)-2-amino-4-[(4-nitrophenyl)methylcarbamoyl]pent-4-enoic acid
CID 171349545
(3R)-3-Amino-3-(4-nitrophenyl)propanoic acid
CID 1381949
(2R)-2-(methylamino)-3-(4-nitrophenyl)propanoic acid
CID 59431479
p-Nitrobenzyl-glutamine
CID 67335477
2-[(4-Nitrophenyl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 316376
(2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid
CID 2762007
3-Amino-4-(4-nitrophenyl)butanoic acid
CID 53395062
1-[(3-Fluoro-4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 80167908

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid (CID 103243126) is 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid?
The InChIKey is SXZIOXMYPFJWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)11-5-6-12(11)14-8-7-9-1-3-10(4-2-9)15(18)19/h1-4,11-12,14H,5-8H2,(H,16,17).
What are the key properties of 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid?
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103243126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).