2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid

C14H16BrNO4 — CID 78980943

IUPAC2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C14H16BrNO4/c15-12-3-1-11(20-12)2-4-13(17)16-7-5-10(6-8-16)9-14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyFVESOUDNOACWCR-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 78980943) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID78980943
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C14H16BrNO4/c15-12-3-1-11(20-12)2-4-13(17)16-7-5-10(6-8-16)9-14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyFVESOUDNOACWCR-UHFFFAOYSA-N
XLogP2.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76983023
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 142689002
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655426
2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178133

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 78980943) is 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C=Cc2ccc(Br)o2)CC1.
What is the InChIKey of 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is FVESOUDNOACWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-12-3-1-11(20-12)2-4-13(17)16-7-5-10(6-8-16)9-14(18)19/h1-4,10H,5-9H2,(H,18,19).
What are the key properties of 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 342.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 78980943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).