4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H15BrClNO4 — CID 107938272

IUPAC4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H15BrClNO4/c15-10-5-9(6-11(16)7-10)12(18)17-8-14(13(19)20)1-3-21-4-2-14/h5-7H,1-4,8H2,(H,17,18)(H,19,20)
InChIKeyHCGCWOOUBITKRK-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.71
Rot. Bonds4

About 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 107938272) has the molecular formula C14H15BrClNO4 and a molecular weight of 376.63 g/mol. Its IUPAC name is 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID107938272
Molecular FormulaC14H15BrClNO4
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Name4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H15BrClNO4/c15-10-5-9(6-11(16)7-10)12(18)17-8-14(13(19)20)1-3-21-4-2-14/h5-7H,1-4,8H2,(H,17,18)(H,19,20)
InChIKeyHCGCWOOUBITKRK-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450660
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
3-bromo-5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 104957596
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-5-chlorobenzamide
CID 107941344
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
3-bromo-5-chloro-N-[(1-cyclopropylcyclopropyl)methyl]benzamide
CID 114096121
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438522

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 107938272) is 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HCGCWOOUBITKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO4/c15-10-5-9(6-11(16)7-10)12(18)17-8-14(13(19)20)1-3-21-4-2-14/h5-7H,1-4,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 376.63 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 107938272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).