4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide

C12H19F3N2O5 — CID 89242079

IUPAC4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide
SMILESO=C(NCCCCNC(=O)C(F)(F)F)C1CC(O)C(CO)O1
InChIInChI=1S/C12H19F3N2O5/c13-12(14,15)11(21)17-4-2-1-3-16-10(20)8-5-7(19)9(6-18)22-8/h7-9,18-19H,1-6H2,(H,16,20)(H,17,21)
InChIKeyXALQCLKOXCYQGL-UHFFFAOYSA-N
MW328.29 g/mol
LogP-0.93
Rot. Bonds7

About 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide

4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide (PubChem CID 89242079) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide
PubChem CID89242079
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Name4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide
SMILESO=C(NCCCCNC(=O)C(F)(F)F)C1CC(O)C(CO)O1
InChIInChI=1S/C12H19F3N2O5/c13-12(14,15)11(21)17-4-2-1-3-16-10(20)8-5-7(19)9(6-18)22-8/h7-9,18-19H,1-6H2,(H,16,20)(H,17,21)
InChIKeyXALQCLKOXCYQGL-UHFFFAOYSA-N
XLogP-0.93
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide?
The IUPAC name of 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide (CID 89242079) is 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide.
What is the SMILES notation for 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide?
The canonical SMILES for 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide is O=C(NCCCCNC(=O)C(F)(F)F)C1CC(O)C(CO)O1.
What is the InChIKey of 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide?
The InChIKey is XALQCLKOXCYQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c13-12(14,15)11(21)17-4-2-1-3-16-10(20)8-5-7(19)9(6-18)22-8/h7-9,18-19H,1-6H2,(H,16,20)(H,17,21).
What are the key properties of 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide?
4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide has a molecular weight of 328.29 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide is sourced from PubChem (CID 89242079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).