ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate

C14H18BrNO2 — CID 103563478

IUPACethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CC(C)C1
InChIInChI=1S/C14H18BrNO2/c1-3-18-13(17)14(8-10(2)9-14)16-12-7-5-4-6-11(12)15/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyBIULBYMAAORXRQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.59
Rot. Bonds4

About ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate

ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate (PubChem CID 103563478) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
PubChem CID103563478
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CC(C)C1
InChIInChI=1S/C14H18BrNO2/c1-3-18-13(17)14(8-10(2)9-14)16-12-7-5-4-6-11(12)15/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyBIULBYMAAORXRQ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxamide
CID 64750715
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964
ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate
CID 114500563
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81468732
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
4-(2-bromoanilino)-1-ethylpiperidine-4-carboxamide
CID 54892029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate (CID 103563478) is ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CC(C)C1.
What is the InChIKey of ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate?
The InChIKey is BIULBYMAAORXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-18-13(17)14(8-10(2)9-14)16-12-7-5-4-6-11(12)15/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate?
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.59, 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)-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 103563478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).