[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate

C15H16BrNO4 — CID 9364246

IUPAC[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C15H16BrNO4/c16-11-7-5-10(6-8-11)15(20)17-9-14(19)21-13-4-2-1-3-12(13)18/h5-8,13H,1-4,9H2,(H,17,20)/t13-/m1/s1
InChIKeyDCXQYVHPHXYKDK-CYBMUJFWSA-N
MW354.20 g/mol
LogP2.23
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate

[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 9364246) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID9364246
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)O[C@@H]1CCCCC1=O
InChIInChI=1S/C15H16BrNO4/c16-11-7-5-10(6-8-11)15(20)17-9-14(19)21-13-4-2-1-3-12(13)18/h5-8,13H,1-4,9H2,(H,17,20)/t13-/m1/s1
InChIKeyDCXQYVHPHXYKDK-CYBMUJFWSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate (CID 9364246) is [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)O[C@@H]1CCCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is DCXQYVHPHXYKDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-11-7-5-10(6-8-11)15(20)17-9-14(19)21-13-4-2-1-3-12(13)18/h5-8,13H,1-4,9H2,(H,17,20)/t13-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate?
[(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 354.20 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 9364246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).