2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid

C18H20FNO4 — CID 54400228

IUPAC2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
SMILESO=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1O
InChIInChI=1S/C18H20FNO4/c19-14-4-2-1-3-13(14)17(18(24)11-5-6-11)20-8-7-15(21)12(10-20)9-16(22)23/h1-4,9,11,15,17,21H,5-8,10H2,(H,22,23)
InChIKeyVMXBIBDMNXKLCS-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.92
Rot. Bonds5

About 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid (PubChem CID 54400228) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
PubChem CID54400228
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
SMILESO=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1O
InChIInChI=1S/C18H20FNO4/c19-14-4-2-1-3-13(14)17(18(24)11-5-6-11)20-8-7-15(21)12(10-20)9-16(22)23/h1-4,9,11,15,17,21H,5-8,10H2,(H,22,23)
InChIKeyVMXBIBDMNXKLCS-UHFFFAOYSA-N
XLogP1.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-(furan-2-ylmethylidene)-4-hydroxypiperidin-1-yl]ethanone
CID 68766575
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 130278825
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride
CID 173109469
(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 86318463
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
CID 69027114

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid?
The IUPAC name of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid (CID 54400228) is 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid.
What is the SMILES notation for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid?
The canonical SMILES for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid is O=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1O.
What is the InChIKey of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid?
The InChIKey is VMXBIBDMNXKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c19-14-4-2-1-3-13(14)17(18(24)11-5-6-11)20-8-7-15(21)12(10-20)9-16(22)23/h1-4,9,11,15,17,21H,5-8,10H2,(H,22,23).
What are the key properties of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid?
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid has a molecular weight of 333.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid is sourced from PubChem (CID 54400228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).