3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid

C9H10BrNO4 — CID 62232100

IUPAC3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)CC(=O)O
InChIInChI=1S/C9H10BrNO4/c1-11(8(12)4-9(13)14)5-6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyPSRCNOFWLCRXCN-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.48
Rot. Bonds4

About 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid

3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62232100) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62232100
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)CC(=O)O
InChIInChI=1S/C9H10BrNO4/c1-11(8(12)4-9(13)14)5-6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyPSRCNOFWLCRXCN-UHFFFAOYSA-N
XLogP1.48
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-methylpropanamide
CID 60949729
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3-amino-N-[(5-bromofuran-2-yl)methyl]-N,3-dimethylbutanamide
CID 64676727
3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid
CID 64896124
6-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,4-trimethylhexanamide
CID 65292328
N-[(5-bromofuran-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 54873279
1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699895
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
CID 86998900
N-[(5-bromofuran-2-yl)methyl]-N,5-dimethylthiophene-2-carboxamide
CID 71690397
2-(4-aminopyrazol-1-yl)-N-[(5-bromofuran-2-yl)methyl]-N-methylacetamide
CID 61108813
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea
CID 87005390

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid (CID 62232100) is 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1ccc(Br)o1)C(=O)CC(=O)O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is PSRCNOFWLCRXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-11(8(12)4-9(13)14)5-6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid?
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 276.09 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62232100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).