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

C14H16N2O3 — CID 76936213

IUPAC3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCNC(=O)C1
InChIInChI=1S/C14H16N2O3/c1-10-8-11(3-5-14(18)19)2-4-12(10)16-7-6-15-13(17)9-16/h2-5,8H,6-7,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyFWMUZGVKZTUNQP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.03
Rot. Bonds3

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

3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76936213) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76936213
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCNC(=O)C1
InChIInChI=1S/C14H16N2O3/c1-10-8-11(3-5-14(18)19)2-4-12(10)16-7-6-15-13(17)9-16/h2-5,8H,6-7,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyFWMUZGVKZTUNQP-UHFFFAOYSA-N
XLogP1.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 28832813
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
4-[(E)-3-[3-chloro-4-(3-oxopiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55710568
4-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 76936213) is 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCNC(=O)C1.
What is the InChIKey of 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is FWMUZGVKZTUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-8-11(3-5-14(18)19)2-4-12(10)16-7-6-15-13(17)9-16/h2-5,8H,6-7,9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).