5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

C13H20F3N5O — CID 124890020

IUPAC5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1CN1CC[C@@H](C2CCOCC2)C1
InChIInChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(17-18-19-21)8-20-4-1-11(7-20)10-2-5-22-6-3-10/h10-11H,1-9H2/t11-/m1/s1
InChIKeyLRTAINOQUSLDMC-LLVKDONJSA-N
MW319.33 g/mol
LogP1.48
Rot. Bonds4

About 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 124890020) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID124890020
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1CN1CC[C@@H](C2CCOCC2)C1
InChIInChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(17-18-19-21)8-20-4-1-11(7-20)10-2-5-22-6-3-10/h10-11H,1-9H2/t11-/m1/s1
InChIKeyLRTAINOQUSLDMC-LLVKDONJSA-N
XLogP1.48
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (CID 124890020) is 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is FC(F)(F)Cn1nnnc1CN1CC[C@@H](C2CCOCC2)C1.
What is the InChIKey of 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is LRTAINOQUSLDMC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(17-18-19-21)8-20-4-1-11(7-20)10-2-5-22-6-3-10/h10-11H,1-9H2/t11-/m1/s1.
What are the key properties of 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 319.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 124890020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).