3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione

C12H16F3N2O5+ — CID 87330624

IUPAC3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione
SMILESNCCCCCC(=O)C1CC(=O)[N+](O)(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N2O5/c13-12(14,15)11(21)17(22)9(19)6-7(10(17)20)8(18)4-2-1-3-5-16/h7,22H,1-6,16H2/q+1
InChIKeyOSVRFQVKIZAGQE-UHFFFAOYSA-N
MW325.26 g/mol
LogP0.44
Rot. Bonds6

About 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione

3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione (PubChem CID 87330624) has the molecular formula C12H16F3N2O5+ and a molecular weight of 325.26 g/mol. Its IUPAC name is 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione
PubChem CID87330624
Molecular FormulaC12H16F3N2O5+
Molecular Weight325.26 g/mol
Exact Mass325.10
IUPAC Name3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione
SMILESNCCCCCC(=O)C1CC(=O)[N+](O)(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N2O5/c13-12(14,15)11(21)17(22)9(19)6-7(10(17)20)8(18)4-2-1-3-5-16/h7,22H,1-6,16H2/q+1
InChIKeyOSVRFQVKIZAGQE-UHFFFAOYSA-N
XLogP0.44
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione?
The IUPAC name of 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione (CID 87330624) is 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione is NCCCCCC(=O)C1CC(=O)[N+](O)(C(=O)C(F)(F)F)C1=O.
What is the InChIKey of 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione?
The InChIKey is OSVRFQVKIZAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N2O5/c13-12(14,15)11(21)17(22)9(19)6-7(10(17)20)8(18)4-2-1-3-5-16/h7,22H,1-6,16H2/q+1.
What are the key properties of 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione?
3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione has a molecular weight of 325.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexanoyl)-1-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 87330624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).