(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one

C15H18FNO2 — CID 102738505

IUPAC(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2cccc(F)c2)C1CO
InChIInChI=1S/C15H18FNO2/c1-11-7-8-17(14(11)10-18)15(19)6-5-12-3-2-4-13(16)9-12/h2-6,9,11,14,18H,7-8,10H2,1H3/b6-5+
InChIKeyIVVYLUJNRCJXML-AATRIKPKSA-N
MW263.31 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 102738505) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID102738505
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2cccc(F)c2)C1CO
InChIInChI=1S/C15H18FNO2/c1-11-7-8-17(14(11)10-18)15(19)6-5-12-3-2-4-13(16)9-12/h2-6,9,11,14,18H,7-8,10H2,1H3/b6-5+
InChIKeyIVVYLUJNRCJXML-AATRIKPKSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421740
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166232592
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102784679
1-[3-(3-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897286
2-(2,6-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738066

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 102738505) is (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2cccc(F)c2)C1CO.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IVVYLUJNRCJXML-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-11-7-8-17(14(11)10-18)15(19)6-5-12-3-2-4-13(16)9-12/h2-6,9,11,14,18H,7-8,10H2,1H3/b6-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 263.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 102738505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).