(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid

C13H18F3NO4 — CID 102944749

IUPAC(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NC1CCCCC1C(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)7-3-1-2-4-8(7)17-11(18)9-5-6-10(21-9)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7?,8?,9-,10+/m0/s1
InChIKeyFXAGBQCVGRAZSG-HORUIINNSA-N
MW309.28 g/mol
LogP1.86
Rot. Bonds3

About (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944749) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944749
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NC1CCCCC1C(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)7-3-1-2-4-8(7)17-11(18)9-5-6-10(21-9)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7?,8?,9-,10+/m0/s1
InChIKeyFXAGBQCVGRAZSG-HORUIINNSA-N
XLogP1.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid (CID 102944749) is (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid is O=C(NC1CCCCC1C(F)(F)F)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is FXAGBQCVGRAZSG-HORUIINNSA-N. The full InChI is InChI=1S/C13H18F3NO4/c14-13(15,16)7-3-1-2-4-8(7)17-11(18)9-5-6-10(21-9)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7?,8?,9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).