3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid

C13H16BrNO4 — CID 120536867

IUPAC3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1occc1Br
InChIInChI=1S/C13H16BrNO4/c14-10-6-8-19-12(10)13(18)15-7-2-1-3-9(15)4-5-11(16)17/h6,8-9H,1-5,7H2,(H,16,17)
InChIKeyCRZCTHDKCORERI-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.90
Rot. Bonds4

About 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid

3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 120536867) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID120536867
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1occc1Br
InChIInChI=1S/C13H16BrNO4/c14-10-6-8-19-12(10)13(18)15-7-2-1-3-9(15)4-5-11(16)17/h6,8-9H,1-5,7H2,(H,16,17)
InChIKeyCRZCTHDKCORERI-UHFFFAOYSA-N
XLogP2.90
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
3-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 129367512
[2-(hydroxymethyl)piperidin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 43421115
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170
[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63395106

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid (CID 120536867) is 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)c1occc1Br.
What is the InChIKey of 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is CRZCTHDKCORERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-6-8-19-12(10)13(18)15-7-2-1-3-9(15)4-5-11(16)17/h6,8-9H,1-5,7H2,(H,16,17).
What are the key properties of 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 120536867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).