[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate

C17H22BrNO3 — CID 2381881

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NC1CCCCCCC1
InChIInChI=1S/C17H22BrNO3/c18-15-11-7-6-10-14(15)17(21)22-12-16(20)19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,19,20)
InChIKeyRIEVBBVOVFWUCF-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.84
Rot. Bonds4

About [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate

[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2381881) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate
PubChem CID2381881
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NC1CCCCCCC1
InChIInChI=1S/C17H22BrNO3/c18-15-11-7-6-10-14(15)17(21)22-12-16(20)19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,19,20)
InChIKeyRIEVBBVOVFWUCF-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate (CID 2381881) is [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is RIEVBBVOVFWUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-15-11-7-6-10-14(15)17(21)22-12-16(20)19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,19,20).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 368.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2381881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).