3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid

C10H10F8N2O4 — CID 154726403

IUPAC3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(F)(F)C(F)(F)N(CCC(=O)O)C(F)(F)C1(F)F
InChIInChI=1S/C10H10F8N2O4/c11-7(12)9(15,16)20(4-2-6(23)24)10(17,18)8(13,14)19(7)3-1-5(21)22/h1-4H2,(H,21,22)(H,23,24)
InChIKeyXDIOUADKLLFNFJ-UHFFFAOYSA-N
MW374.18 g/mol
LogP1.92
Rot. Bonds6

About 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid

3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid (PubChem CID 154726403) has the molecular formula C10H10F8N2O4 and a molecular weight of 374.18 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid
PubChem CID154726403
Molecular FormulaC10H10F8N2O4
Molecular Weight374.18 g/mol
Exact Mass374.05
IUPAC Name3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(F)(F)C(F)(F)N(CCC(=O)O)C(F)(F)C1(F)F
InChIInChI=1S/C10H10F8N2O4/c11-7(12)9(15,16)20(4-2-6(23)24)10(17,18)8(13,14)19(7)3-1-5(21)22/h1-4H2,(H,21,22)(H,23,24)
InChIKeyXDIOUADKLLFNFJ-UHFFFAOYSA-N
XLogP1.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-difluoroazepan-1-yl)propanoic acid
CID 115025049
2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)acetic acid
CID 23370839
3-bromopropanoic acid;methane
CID 87431131
3-bromopropanoic acid;hydrobromide
CID 141443464
3-(5-azaspiro[3.4]octan-5-yl)propanoic acid
CID 131038142
3-(7-azaspiro[3.5]nonan-7-yl)propanoic acid
CID 126990330
butanedioic acid;difluoromethane
CID 159584710
azane;butanedioic acid;methanol
CID 131741728
butanedioic acid;cyclobutane
CID 157277656
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid (CID 154726403) is 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid is O=C(O)CCN1C(F)(F)C(F)(F)N(CCC(=O)O)C(F)(F)C1(F)F.
What is the InChIKey of 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid?
The InChIKey is XDIOUADKLLFNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F8N2O4/c11-7(12)9(15,16)20(4-2-6(23)24)10(17,18)8(13,14)19(7)3-1-5(21)22/h1-4H2,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid?
3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid has a molecular weight of 374.18 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]propanoic acid is sourced from PubChem (CID 154726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).