(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one

C14H16FNO2 — CID 111561537

IUPAC(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CC[C@@H](O)C1)c1cccc(F)c1
InChIInChI=1S/C14H16FNO2/c1-10(11-3-2-4-12(15)8-11)7-14(18)16-6-5-13(17)9-16/h2-4,7-8,13,17H,5-6,9H2,1H3/b10-7-/t13-/m1/s1
InChIKeyHIIQSIPIXCCRKW-PGJNLMOESA-N
MW249.29 g/mol
LogP1.82
Rot. Bonds2

About (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one

(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one (PubChem CID 111561537) has the molecular formula C14H16FNO2 and a molecular weight of 249.29 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
PubChem CID111561537
Molecular FormulaC14H16FNO2
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CC[C@@H](O)C1)c1cccc(F)c1
InChIInChI=1S/C14H16FNO2/c1-10(11-3-2-4-12(15)8-11)7-14(18)16-6-5-13(17)9-16/h2-4,7-8,13,17H,5-6,9H2,1H3/b10-7-/t13-/m1/s1
InChIKeyHIIQSIPIXCCRKW-PGJNLMOESA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.82
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-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271
N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
CID 132969892
1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
CID 111911916
3-fluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 66261045
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 126798112
[1-(3-fluorophenyl)cyclopropyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561853
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one (CID 111561537) is (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one is C/C(=C/C(=O)N1CC[C@@H](O)C1)c1cccc(F)c1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is HIIQSIPIXCCRKW-PGJNLMOESA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(11-3-2-4-12(15)8-11)7-14(18)16-6-5-13(17)9-16/h2-4,7-8,13,17H,5-6,9H2,1H3/b10-7-/t13-/m1/s1.
What are the key properties of (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 249.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 111561537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).