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

C13H15BrN2O4 — CID 107813167

IUPAC4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc(Br)c(N)c1)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-16(11-6-20-5-8(11)13(18)19)12(17)7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6,15H2,1H3,(H,18,19)
InChIKeyHHNOFQSTHQAUEK-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.20
Rot. Bonds3

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

4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 107813167) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID107813167
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc(Br)c(N)c1)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-16(11-6-20-5-8(11)13(18)19)12(17)7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6,15H2,1H3,(H,18,19)
InChIKeyHHNOFQSTHQAUEK-UHFFFAOYSA-N
XLogP1.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)benzoyl]-methylamino]oxolane-3-carboxylic acid
CID 66235943
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66236756
4-[(2-bromofuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 106851090
4-[(4-bromo-3-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 81290208
4-[(6-methoxypyridine-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236943
4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266334
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107997975
4-[(2,5-dimethylfuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236338
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
3-amino-4-bromo-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63725709
4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237354

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid (CID 107813167) is 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid is CN(C(=O)c1ccc(Br)c(N)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is HHNOFQSTHQAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-16(11-6-20-5-8(11)13(18)19)12(17)7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6,15H2,1H3,(H,18,19).
What are the key properties of 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid?
4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107813167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).