(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C18H23FN2O3 — CID 125006793

IUPAC(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CC[C@](O)(CN2CCOCC2)C1
InChIInChI=1S/C18H23FN2O3/c19-16-4-2-1-3-15(16)5-6-17(22)21-8-7-18(23,14-21)13-20-9-11-24-12-10-20/h1-6,23H,7-14H2/b6-5+/t18-/m0/s1
InChIKeyUITXDMDWHIMDQG-QWNKOJSDSA-N
MW334.39 g/mol
LogP1.13
Rot. Bonds4

About (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 125006793) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID125006793
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CC[C@](O)(CN2CCOCC2)C1
InChIInChI=1S/C18H23FN2O3/c19-16-4-2-1-3-15(16)5-6-17(22)21-8-7-18(23,14-21)13-20-9-11-24-12-10-20/h1-6,23H,7-14H2/b6-5+/t18-/m0/s1
InChIKeyUITXDMDWHIMDQG-QWNKOJSDSA-N
XLogP1.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 125006793) is (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1F)N1CC[C@](O)(CN2CCOCC2)C1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UITXDMDWHIMDQG-QWNKOJSDSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-16-4-2-1-3-15(16)5-6-17(22)21-8-7-18(23,14-21)13-20-9-11-24-12-10-20/h1-6,23H,7-14H2/b6-5+/t18-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 334.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 125006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).