1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H20F2N2O3 — CID 154842204

IUPAC1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)C2(C(=O)O)CC2)CCN1CC(F)F
InChIInChI=1S/C13H20F2N2O3/c1-2-9-7-17(6-5-16(9)8-10(14)15)11(18)13(3-4-13)12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyHARGNLDYSIUILE-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.04
Rot. Bonds5

About 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 154842204) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID154842204
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)C2(C(=O)O)CC2)CCN1CC(F)F
InChIInChI=1S/C13H20F2N2O3/c1-2-9-7-17(6-5-16(9)8-10(14)15)11(18)13(3-4-13)12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyHARGNLDYSIUILE-UHFFFAOYSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 154842204) is 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CCC1CN(C(=O)C2(C(=O)O)CC2)CCN1CC(F)F.
What is the InChIKey of 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HARGNLDYSIUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-2-9-7-17(6-5-16(9)8-10(14)15)11(18)13(3-4-13)12(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154842204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).