[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate

C16H20BrNO3 — CID 2365982

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESO=C(COC(=O)CCC1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C16H20BrNO3/c17-13-7-3-4-8-14(13)18-15(19)11-21-16(20)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyAKSHVZCVQUZQEB-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.90
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 2365982) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID2365982
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESO=C(COC(=O)CCC1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C16H20BrNO3/c17-13-7-3-4-8-14(13)18-15(19)11-21-16(20)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyAKSHVZCVQUZQEB-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 2365982) is [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate is O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is AKSHVZCVQUZQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-13-7-3-4-8-14(13)18-15(19)11-21-16(20)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,18,19).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 354.24 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 2365982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).