4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid

C12H12BrNO4 — CID 66223965

IUPAC4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)11(15)14-10-6-18-5-9(10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
InChIKeyLUISCZLUWRIFJY-UHFFFAOYSA-N
MW314.13 g/mol
LogP1.28
Rot. Bonds3

About 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid

4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66223965) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66223965
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)11(15)14-10-6-18-5-9(10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
InChIKeyLUISCZLUWRIFJY-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66223322
4-[(3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223767
4-[[3-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 66220726
4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240934
4-(naphthalene-2-carbonylamino)oxolane-3-carboxylic acid
CID 66223547
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418
4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223102
4-[(2,6-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107688107
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 40546214
4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 114558567
4-(pyridine-4-carbonylamino)oxolane-3-carboxylic acid
CID 66222895
4-[(5-bromopyridine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66221629

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid (CID 66223965) is 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1COCC1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is LUISCZLUWRIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)11(15)14-10-6-18-5-9(10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid?
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66223965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).