1-anilino-3-ethoxycyclobutane-1-carboxylic acid

C13H17NO3 — CID 106822581

IUPAC1-anilino-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(Nc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-2-17-11-8-13(9-11,12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyKVXKOGAJNCRWNV-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.12
Rot. Bonds5

About 1-anilino-3-ethoxycyclobutane-1-carboxylic acid

1-anilino-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 106822581) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-anilino-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-anilino-3-ethoxycyclobutane-1-carboxylic acid
PubChem CID106822581
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-anilino-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(Nc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-2-17-11-8-13(9-11,12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyKVXKOGAJNCRWNV-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid
CID 106822653
3-ethoxy-1-(propan-2-ylamino)cyclobutane-1-carboxylic acid
CID 106822538
ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
ethyl 3-anilino-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467504
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
CID 106822762
1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 58601841
ethyl 4-anilino-1-ethylpiperidine-4-carboxylate
CID 60992582
2-[(3-ethoxycyclobutyl)amino]-N-phenylacetamide
CID 103921112
1-(4-fluoroanilino)-3-methylcyclobutane-1-carboxylic acid
CID 103563450
1-acetyl-4-anilinopiperidine-4-carboxylic acid
CID 114239013
2-(4-ethoxypiperidin-1-yl)-N-phenylacetamide
CID 47358518
3-ethoxy-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 106822477

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-ethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-anilino-3-ethoxycyclobutane-1-carboxylic acid (CID 106822581) is 1-anilino-3-ethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-anilino-3-ethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-anilino-3-ethoxycyclobutane-1-carboxylic acid is CCOC1CC(Nc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 1-anilino-3-ethoxycyclobutane-1-carboxylic acid?
The InChIKey is KVXKOGAJNCRWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-11-8-13(9-11,12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 1-anilino-3-ethoxycyclobutane-1-carboxylic acid?
1-anilino-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 106822581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).