1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid

C11H18N2O4 — CID 167729197

IUPAC1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCN(CC)C(C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-3-7-17-11(16)13-6-5-12(4-2)9(8-13)10(14)15/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyXCUNRKIKDBWMLT-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.40
Rot. Bonds4

About 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid

1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 167729197) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
PubChem CID167729197
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCN(CC)C(C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-3-7-17-11(16)13-6-5-12(4-2)9(8-13)10(14)15/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyXCUNRKIKDBWMLT-UHFFFAOYSA-N
XLogP0.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
(2R,6R)-6-ethyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167714721
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
CID 66870234
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
prop-2-enyl 3-(3-hydroxypropyl)-4-(3-phenylpropyl)piperazine-1-carboxylate
CID 122607695
prop-2-enyl 4-(1-hydroxyethyl)piperazine-1-carboxylate
CID 70468827
4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
CID 139760229
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid (CID 167729197) is 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid is C=CCOC(=O)N1CCN(CC)C(C(=O)O)C1.
What is the InChIKey of 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is XCUNRKIKDBWMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-7-17-11(16)13-6-5-12(4-2)9(8-13)10(14)15/h3,9H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid?
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 167729197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).