(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid

C9H12F3NO4 — CID 102945242

IUPAC(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCCC(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)3-4-13-7(14)5-1-2-6(17-5)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/t5-,6+/m0/s1
InChIKeyHWFSMJUVLWTCFG-NTSWFWBYSA-N
MW255.19 g/mol
LogP0.69
Rot. Bonds4

About (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102945242) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102945242
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCCC(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)3-4-13-7(14)5-1-2-6(17-5)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/t5-,6+/m0/s1
InChIKeyHWFSMJUVLWTCFG-NTSWFWBYSA-N
XLogP0.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid (CID 102945242) is (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid is O=C(NCCC(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is HWFSMJUVLWTCFG-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)3-4-13-7(14)5-1-2-6(17-5)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/t5-,6+/m0/s1.
What are the key properties of (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).