1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid

C10H16F2N2O4 — CID 103209529

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C10H16F2N2O4/c11-8(12)6-18-4-1-9(15)14-3-2-13-5-7(14)10(16)17/h7-8,13H,1-6H2,(H,16,17)
InChIKeyRHAAASJMILZQRZ-UHFFFAOYSA-N
MW266.24 g/mol
LogP-0.46
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid

1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid (PubChem CID 103209529) has the molecular formula C10H16F2N2O4 and a molecular weight of 266.24 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid
PubChem CID103209529
Molecular FormulaC10H16F2N2O4
Molecular Weight266.24 g/mol
Exact Mass266.11
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C10H16F2N2O4/c11-8(12)6-18-4-1-9(15)14-3-2-13-5-7(14)10(16)17/h7-8,13H,1-6H2,(H,16,17)
InChIKeyRHAAASJMILZQRZ-UHFFFAOYSA-N
XLogP-0.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid (CID 103209529) is 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1C(=O)CCOCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid?
The InChIKey is RHAAASJMILZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O4/c11-8(12)6-18-4-1-9(15)14-3-2-13-5-7(14)10(16)17/h7-8,13H,1-6H2,(H,16,17).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 103209529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).