(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid

C13H20F3NO4 — CID 102944891

IUPAC(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H20F3NO4/c1-3-8(4-2)17(7-13(14,15)16)11(18)9-5-6-10(21-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)/t9-,10+/m0/s1
InChIKeyCLPJQEREAPOCBL-VHSXEESVSA-N
MW311.30 g/mol
LogP2.20
Rot. Bonds6

About (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944891) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944891
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H20F3NO4/c1-3-8(4-2)17(7-13(14,15)16)11(18)9-5-6-10(21-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)/t9-,10+/m0/s1
InChIKeyCLPJQEREAPOCBL-VHSXEESVSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945104
(2R,5S)-5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945105
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 54872289
5-[ethyl(2-ethylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687792
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592998
4-ethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 114428482
(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945287
5-[1-hydroxypropan-2-yl(methyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688926
2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 64592028
(2R,5S)-5-[cyclopropyl(methyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944218
5-[2-methoxyethyl(propan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102688859
2-(azetidin-3-yl)-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 116676497

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid (CID 102944891) is (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid is CCC(CC)N(CC(F)(F)F)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is CLPJQEREAPOCBL-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-3-8(4-2)17(7-13(14,15)16)11(18)9-5-6-10(21-9)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).