3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H17FN2O3 — CID 77052046

IUPAC3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)cc2F)CC1=O
InChIInChI=1S/C15H17FN2O3/c1-17-6-7-18(10-14(17)19)9-12-4-2-11(8-13(12)16)3-5-15(20)21/h2-5,8H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyJTRYZYMEKOVHDA-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.20
Rot. Bonds4

About 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77052046) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77052046
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)cc2F)CC1=O
InChIInChI=1S/C15H17FN2O3/c1-17-6-7-18(10-14(17)19)9-12-4-2-11(8-13(12)16)3-5-15(20)21/h2-5,8H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyJTRYZYMEKOVHDA-UHFFFAOYSA-N
XLogP1.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.20
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-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77051996
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77052022
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
(E)-3-[3-fluoro-5-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 106531558

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77052046) is 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is CN1CCN(Cc2ccc(C=CC(=O)O)cc2F)CC1=O.
What is the InChIKey of 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is JTRYZYMEKOVHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-17-6-7-18(10-14(17)19)9-12-4-2-11(8-13(12)16)3-5-15(20)21/h2-5,8H,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77052046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).