ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate

C13H16BrNO2 — CID 62389465

IUPACethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCC1
InChIInChI=1S/C13H16BrNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyKWIGPMGNGLOEET-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.35
Rot. Bonds4

About ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate

ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate (PubChem CID 62389465) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
PubChem CID62389465
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCC1
InChIInChI=1S/C13H16BrNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyKWIGPMGNGLOEET-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
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ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
4-(2-bromoanilino)-1-ethylpiperidine-4-carboxamide
CID 54892029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate (CID 62389465) is ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CCC1.
What is the InChIKey of ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate?
The InChIKey is KWIGPMGNGLOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3.
What are the key properties of ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate?
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate is sourced from PubChem (CID 62389465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).