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

C18H23FN2O2 — CID 75533892

IUPAC(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCCC1CN1CCOCC1
InChIInChI=1S/C18H23FN2O2/c19-16-4-1-3-15(13-16)6-7-18(22)21-8-2-5-17(21)14-20-9-11-23-12-10-20/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+
InChIKeyWVDXDZHYWDPQEL-VOTSOKGWSA-N
MW318.39 g/mol
LogP2.16
Rot. Bonds4

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

(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 75533892) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID75533892
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCCC1CN1CCOCC1
InChIInChI=1S/C18H23FN2O2/c19-16-4-1-3-15(13-16)6-7-18(22)21-8-2-5-17(21)14-20-9-11-23-12-10-20/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+
InChIKeyWVDXDZHYWDPQEL-VOTSOKGWSA-N
XLogP2.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 75533892) is (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCCC1CN1CCOCC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WVDXDZHYWDPQEL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23FN2O2/c19-16-4-1-3-15(13-16)6-7-18(22)21-8-2-5-17(21)14-20-9-11-23-12-10-20/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 318.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75533892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).