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

C9H14N2O3 — CID 135149025

IUPAC2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C9H14N2O3/c1-3-8(12)10-4-5-11(9(13)14)7(2)6-10/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeySIMBYRRYMRPFKG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.38
Rot. Bonds1

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

2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid (PubChem CID 135149025) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
PubChem CID135149025
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C9H14N2O3/c1-3-8(12)10-4-5-11(9(13)14)7(2)6-10/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeySIMBYRRYMRPFKG-UHFFFAOYSA-N
XLogP0.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166662828
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
2,4-dimethylpiperazine-1-carboxylic acid;hydrochloride
CID 146446814
1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 53464987
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The IUPAC name of 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid (CID 135149025) is 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid is C=CC(=O)N1CCN(C(=O)O)C(C)C1.
What is the InChIKey of 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The InChIKey is SIMBYRRYMRPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-8(12)10-4-5-11(9(13)14)7(2)6-10/h3,7H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135149025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).