4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid

C11H18N2O3 — CID 135165441

IUPAC4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C(C)C)CC1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16/h4,8-9H,1,5-7H2,2-3H3,(H,15,16)
InChIKeyKQXHCIXWDKFTKL-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds3

About 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid

4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid (PubChem CID 135165441) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid
PubChem CID135165441
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C(C)C)CC1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16/h4,8-9H,1,5-7H2,2-3H3,(H,15,16)
InChIKeyKQXHCIXWDKFTKL-UHFFFAOYSA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.18
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
(2R)-1-(tert-Butoxycarbonyl)-4-(prop-2-en-1-yl)piperazine-2-carboxylic acid
CID 51440435
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
(2S)-2-[prop-2-enoyl(propyl)amino]propanoic acid
CID 121266124
(2R)-2-[prop-2-enoyl(propyl)amino]propanoic acid
CID 125471477
2-(1-Propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
CID 135165368
Methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate
CID 135165404
1-Propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid
CID 135165427

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The IUPAC name of 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid (CID 135165441) is 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid is C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.
What is the InChIKey of 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid?
The InChIKey is KQXHCIXWDKFTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16/h4,8-9H,1,5-7H2,2-3H3,(H,15,16).
What are the key properties of 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid?
4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 135165441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).