3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid

C18H25N3O6 — CID 120700215

IUPAC3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CN(C)c2ccccc2[N+](=O)[O-])(C(=O)O)C1(C)C
InChIInChI=1S/C18H25N3O6/c1-5-27-14-10-18(16(23)24,17(14,2)3)19-15(22)11-20(4)12-8-6-7-9-13(12)21(25)26/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyWQUZPBGGJMTTET-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.81
Rot. Bonds8

About 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700215) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700215
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CN(C)c2ccccc2[N+](=O)[O-])(C(=O)O)C1(C)C
InChIInChI=1S/C18H25N3O6/c1-5-27-14-10-18(16(23)24,17(14,2)3)19-15(22)11-20(4)12-8-6-7-9-13(12)21(25)26/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyWQUZPBGGJMTTET-UHFFFAOYSA-N
XLogP1.81
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.81
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'}

Analyze 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]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-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
CID 120700233
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219
3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700277
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120977631
1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699694
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid (CID 120700215) is 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CN(C)c2ccccc2[N+](=O)[O-])(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WQUZPBGGJMTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-5-27-14-10-18(16(23)24,17(14,2)3)19-15(22)11-20(4)12-8-6-7-9-13(12)21(25)26/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).