3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid

C13H16BrNO4 — CID 94373903

IUPAC3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-11-6-5-10(19-11)13(18)15-8-2-1-3-9(15)4-7-12(16)17/h5-6,9H,1-4,7-8H2,(H,16,17)/t9-/m0/s1
InChIKeyUESFBTOLNAJFOD-VIFPVBQESA-N
MW330.18 g/mol
LogP2.90
Rot. Bonds4

About 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid

3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 94373903) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID94373903
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-11-6-5-10(19-11)13(18)15-8-2-1-3-9(15)4-7-12(16)17/h5-6,9H,1-4,7-8H2,(H,16,17)/t9-/m0/s1
InChIKeyUESFBTOLNAJFOD-VIFPVBQESA-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

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Related Compounds

3-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 129367512
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120536867
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120689675
3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
CID 125118220
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid (CID 94373903) is 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is UESFBTOLNAJFOD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-11-6-5-10(19-11)13(18)15-8-2-1-3-9(15)4-7-12(16)17/h5-6,9H,1-4,7-8H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid?
3-[(2S)-1-(5-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-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 94373903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).