(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid

C12H17F3N2O4 — CID 102944525

IUPAC(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCN(CC(F)(F)F)CC2)O1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h8-9H,1-7H2,(H,19,20)/t8-,9+/m0/s1
InChIKeyCYKFDBYODSMKAX-DTWKUNHWSA-N
MW310.27 g/mol
LogP0.33
Rot. Bonds3

About (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid

(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid (PubChem CID 102944525) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
PubChem CID102944525
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCN(CC(F)(F)F)CC2)O1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h8-9H,1-7H2,(H,19,20)/t8-,9+/m0/s1
InChIKeyCYKFDBYODSMKAX-DTWKUNHWSA-N
XLogP0.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 120797796
5-(4-propylpiperazine-1-carbonyl)oxolane-2-carboxylic acid
CID 102687439
(2R,5S)-5-[4-(2-methylpropyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 102944933
(2R,5S)-5-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 102944960
5-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 102688229
piperidin-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61259794
5-(morpholine-4-carbonyl)oxolane-2-carboxylic acid
CID 102687423
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
CID 102945101
(2R,5S)-5-(4-aminopiperidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102945045
(2R,5S)-5-(4-propan-2-ylpiperazine-1-carbonyl)oxolane-2-carboxylic acid
CID 102944528
pyrrolidin-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63005475

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid (CID 102944525) is (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)N2CCN(CC(F)(F)F)CC2)O1.
What is the InChIKey of (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
The InChIKey is CYKFDBYODSMKAX-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h8-9H,1-7H2,(H,19,20)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).