5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

C11H18F3N5O2 — CID 128980994

IUPAC5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1nnnn1CC(F)(F)F
InChIInChI=1S/C11H18F3N5O2/c1-20-6-8-3-9(21-2)4-18(8)5-10-15-16-17-19(10)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCWHLOPCVILRCFX-DTWKUNHWSA-N
MW309.29 g/mol
LogP0.47
Rot. Bonds6

About 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 128980994) has the molecular formula C11H18F3N5O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID128980994
Molecular FormulaC11H18F3N5O2
Molecular Weight309.29 g/mol
Exact Mass309.14
IUPAC Name5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1nnnn1CC(F)(F)F
InChIInChI=1S/C11H18F3N5O2/c1-20-6-8-3-9(21-2)4-18(8)5-10-15-16-17-19(10)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCWHLOPCVILRCFX-DTWKUNHWSA-N
XLogP0.47
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (CID 128980994) is 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is COC[C@@H]1C[C@@H](OC)CN1Cc1nnnn1CC(F)(F)F.
What is the InChIKey of 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is CWHLOPCVILRCFX-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18F3N5O2/c1-20-6-8-3-9(21-2)4-18(8)5-10-15-16-17-19(10)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 309.29 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 128980994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).