3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid

C12H18BrNO3 — CID 65265100

IUPAC3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)o1)C(C)(C)C(=O)O
InChIInChI=1S/C12H18BrNO3/c1-11(2,10(15)16)12(3,4)14-7-8-5-6-9(13)17-8/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyHNPVFOJVGSAKFD-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.02
Rot. Bonds5

About 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265100) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265100
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)o1)C(C)(C)C(=O)O
InChIInChI=1S/C12H18BrNO3/c1-11(2,10(15)16)12(3,4)14-7-8-5-6-9(13)17-8/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyHNPVFOJVGSAKFD-UHFFFAOYSA-N
XLogP3.02
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromofuran-2-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106186158
2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid
CID 131209047
2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 16790036
3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 104800425
1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 16787243
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 113471098
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine
CID 115572727
1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea
CID 131219763
N-benzyl-2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 54881657
4-[(5-bromofuran-2-yl)methylamino]-N,N-dimethylbenzamide
CID 43681973

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid (CID 65265100) is 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1ccc(Br)o1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is HNPVFOJVGSAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-11(2,10(15)16)12(3,4)14-7-8-5-6-9(13)17-8/h5-6,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 304.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).