4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid

C9H14F3NO4 — CID 66236607

IUPAC4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC(O)C(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-13(2-7(14)9(10,11)12)6-4-17-3-5(6)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)
InChIKeyHTBLJGSFJFBQKX-UHFFFAOYSA-N
MW257.21 g/mol
LogP-0.06
Rot. Bonds4

About 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid

4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid (PubChem CID 66236607) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
PubChem CID66236607
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC(O)C(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-13(2-7(14)9(10,11)12)6-4-17-3-5(6)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)
InChIKeyHTBLJGSFJFBQKX-UHFFFAOYSA-N
XLogP-0.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid (CID 66236607) is 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid is CN(CC(O)C(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid?
The InChIKey is HTBLJGSFJFBQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-13(2-7(14)9(10,11)12)6-4-17-3-5(6)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid?
4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid has a molecular weight of 257.21 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).