3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H17FN2O3 — CID 77000639

IUPAC3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C15H17FN2O3/c1-10-15(21)17-6-7-18(10)9-11-2-4-13(16)12(8-11)3-5-14(19)20/h2-5,8,10H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUMQALNWKLMMARV-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.24
Rot. Bonds4

About 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77000639) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77000639
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C15H17FN2O3/c1-10-15(21)17-6-7-18(10)9-11-2-4-13(16)12(8-11)3-5-14(19)20/h2-5,8,10H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUMQALNWKLMMARV-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
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 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77000639) is 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1C(=O)NCCN1Cc1ccc(F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is UMQALNWKLMMARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-10-15(21)17-6-7-18(10)9-11-2-4-13(16)12(8-11)3-5-14(19)20/h2-5,8,10H,6-7,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77000639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).