4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid

C9H14N2O3 — CID 135183232

IUPAC4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C)CC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-8(12)11-5-4-10(2)6-7(11)9(13)14/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyNNVHTUKHBGIKFU-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.60
Rot. Bonds2

About 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid

4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid (PubChem CID 135183232) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid
PubChem CID135183232
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C)CC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-8(12)11-5-4-10(2)6-7(11)9(13)14/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyNNVHTUKHBGIKFU-UHFFFAOYSA-N
XLogP-0.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.60
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

Methyl 1-methyl-4-prop-2-enoylpiperazine-2-carboxylate
CID 23034702
1,4-Diacetylpiperazine-2-carboxylic acid
CID 57889308
1-Acetyl-4-propan-2-ylpiperazine-2-carboxylic acid
CID 58431081
4-Acetyl-1-(propan-2-yl)piperazine-2-carboxylic acid
CID 58431235
1-Prop-2-enoylpiperazine-2-carboxylic acid
CID 65636411
1-Acetyl-4-methylpiperazine-2-carboxylic acid
CID 73440705
4-Acetyl-1-methylpiperazine-2-carboxylic acid
CID 73440706
4-Acetylpiperazine-1,3-dicarboxylic acid
CID 90718660
4-Acetylpiperazine-1,2-dicarboxylic acid
CID 90873484
(2S)-2-[prop-2-enoyl(propyl)amino]propanoic acid
CID 121266124
(2R)-2-[prop-2-enoyl(propyl)amino]propanoic acid
CID 125471477
3-Amino-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 130470138

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid (CID 135183232) is 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid is C=CC(=O)N1CCN(C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The InChIKey is NNVHTUKHBGIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-8(12)11-5-4-10(2)6-7(11)9(13)14/h3,7H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid?
4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-prop-2-enoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 135183232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).