4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H21BrN2O4 — CID 75360416

IUPAC4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrN2O4/c1-2-19-9-7-17(8-10-19)20(14(11-24-17)16(22)23)15(21)12-5-3-4-6-13(12)18/h3-6,14H,2,7-11H2,1H3,(H,22,23)
InChIKeyRULAPGVQDFHTCJ-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.19
Rot. Bonds3

About 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360416) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360416
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrN2O4/c1-2-19-9-7-17(8-10-19)20(14(11-24-17)16(22)23)15(21)12-5-3-4-6-13(12)18/h3-6,14H,2,7-11H2,1H3,(H,22,23)
InChIKeyRULAPGVQDFHTCJ-UHFFFAOYSA-N
XLogP2.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360416) is 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RULAPGVQDFHTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-2-19-9-7-17(8-10-19)20(14(11-24-17)16(22)23)15(21)12-5-3-4-6-13(12)18/h3-6,14H,2,7-11H2,1H3,(H,22,23).
What are the key properties of 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).