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

C14H16BrNO4 — CID 61010089

IUPAC2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C14H16BrNO4/c15-12-6-4-11(20-12)5-7-13(17)16-8-2-1-3-10(16)9-14(18)19/h4-7,10H,1-3,8-9H2,(H,18,19)/b7-5+
InChIKeyBWKLCCPBKFSFLT-FNORWQNLSA-N
MW342.19 g/mol
LogP2.91
Rot. Bonds4

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

2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid (PubChem CID 61010089) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
PubChem CID61010089
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C14H16BrNO4/c15-12-6-4-11(20-12)5-7-13(17)16-8-2-1-3-10(16)9-14(18)19/h4-7,10H,1-3,8-9H2,(H,18,19)/b7-5+
InChIKeyBWKLCCPBKFSFLT-FNORWQNLSA-N
XLogP2.91
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 ≤ 52.91
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

3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009679
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 43421204
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
2-[1-[(E)-but-2-enoyl]piperidin-2-yl]acetic acid
CID 61010954
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid (CID 61010089) is 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The InChIKey is BWKLCCPBKFSFLT-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-12-6-4-11(20-12)5-7-13(17)16-8-2-1-3-10(16)9-14(18)19/h4-7,10H,1-3,8-9H2,(H,18,19)/b7-5+.
What are the key properties of 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid has a molecular weight of 342.19 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).