(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C20H21FN2O3 — CID 166255508

IUPAC(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C[C@H]1CO
InChIInChI=1S/C20H21FN2O3/c1-14-11-23(12-16(14)13-24)20(25)7-5-15-4-6-19(18(21)9-15)26-17-3-2-8-22-10-17/h2-10,14,16,24H,11-13H2,1H3/b7-5+/t14-,16+/m1/s1
InChIKeyQSTGLLKNGIUACR-HMQGTJFBSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds5

About (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166255508) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166255508
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C[C@H]1CO
InChIInChI=1S/C20H21FN2O3/c1-14-11-23(12-16(14)13-24)20(25)7-5-15-4-6-19(18(21)9-15)26-17-3-2-8-22-10-17/h2-10,14,16,24H,11-13H2,1H3/b7-5+/t14-,16+/m1/s1
InChIKeyQSTGLLKNGIUACR-HMQGTJFBSA-N
XLogP3.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.11
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-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 166255508) is (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C[C@H]1CO.
What is the InChIKey of (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QSTGLLKNGIUACR-HMQGTJFBSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-14-11-23(12-16(14)13-24)20(25)7-5-15-4-6-19(18(21)9-15)26-17-3-2-8-22-10-17/h2-10,14,16,24H,11-13H2,1H3/b7-5+/t14-,16+/m1/s1.
What are the key properties of (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 356.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166255508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).