(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid

C13H18F3NO4 — CID 102944836

IUPAC(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H18F3NO4/c1-7(8-2-3-8)17(6-13(14,15)16)11(18)9-4-5-10(21-9)12(19)20/h7-10H,2-6H2,1H3,(H,19,20)/t7?,9-,10+/m0/s1
InChIKeyOVDBXGZIYBHJCL-VYDKEIKOSA-N
MW309.28 g/mol
LogP1.81
Rot. Bonds5

About (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944836) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944836
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H18F3NO4/c1-7(8-2-3-8)17(6-13(14,15)16)11(18)9-4-5-10(21-9)12(19)20/h7-10H,2-6H2,1H3,(H,19,20)/t7?,9-,10+/m0/s1
InChIKeyOVDBXGZIYBHJCL-VYDKEIKOSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid (CID 102944836) is (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid is CC(C1CC1)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is OVDBXGZIYBHJCL-VYDKEIKOSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-7(8-2-3-8)17(6-13(14,15)16)11(18)9-4-5-10(21-9)12(19)20/h7-10H,2-6H2,1H3,(H,19,20)/t7?,9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[1-cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).