(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C15H18FNO3 — CID 62349302

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(CO)C2)cc1F
InChIInChI=1S/C15H18FNO3/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3/b5-3+
InChIKeyWMVCGPJYMGUWRE-HWKANZROSA-N
MW279.31 g/mol
LogP1.69
Rot. Bonds4

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 62349302) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID62349302
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(CO)C2)cc1F
InChIInChI=1S/C15H18FNO3/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3/b5-3+
InChIKeyWMVCGPJYMGUWRE-HWKANZROSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 62349302) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(CO)C2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WMVCGPJYMGUWRE-HWKANZROSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-20-14-4-2-11(8-13(14)16)3-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3/b5-3+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 279.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 62349302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).