2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid

C12H20N2O3 — CID 135165368

IUPAC2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
SMILESC=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17/h4,9-10H,1,5-8H2,2-3H3,(H,16,17)
InChIKeyPFYHNMCOPSQMNS-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds4

About 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid

2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid (PubChem CID 135165368) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
PubChem CID135165368
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
SMILESC=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17/h4,9-10H,1,5-8H2,2-3H3,(H,16,17)
InChIKeyPFYHNMCOPSQMNS-UHFFFAOYSA-N
XLogP0.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.57
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

2-(4-Acetyl-1-methylpiperazin-2-yl)acetic acid
CID 131531387
1-Propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid
CID 135165427
4-Propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid
CID 135165441
4-Butan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid
CID 156299538
2-[(2S)-1-acetyl-4-methylpiperazin-2-yl]acetic acid
CID 168225807
2-[(2R)-1-acetyl-4-methylpiperazin-2-yl]acetic acid
CID 168225878
2-[(2R)-1,4-diacetylpiperazin-2-yl]acetic acid
CID 169694752
2-[(2S,5S)-4-acetyl-1,5-dimethylpiperazin-2-yl]acetic acid
CID 169694787
2-[(2R,5R)-4-acetyl-1,5-dimethylpiperazin-2-yl]acetic acid
CID 169694798
2-[(2S,5S)-1-acetyl-4,5-dimethylpiperazin-2-yl]acetic acid
CID 169694816
2-[(2S,5S)-1,4-diacetyl-5-methylpiperazin-2-yl]acetic acid
CID 169694826
2-[(2R,6R)-4-acetyl-1,6-dimethylpiperazin-2-yl]acetic acid
CID 169694833

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The IUPAC name of 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid (CID 135165368) is 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The canonical SMILES for 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid is C=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1.
What is the InChIKey of 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The InChIKey is PFYHNMCOPSQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17/h4,9-10H,1,5-8H2,2-3H3,(H,16,17).
What are the key properties of 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid has a molecular weight of 240.30 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid is sourced from PubChem (CID 135165368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).