(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one

C10H14F3N5OS — CID 95297911

IUPAC(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnnn1CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C10H14F3N5OS/c1-7(8(19)17-4-2-3-5-17)20-9-14-15-16-18(9)6-10(11,12)13/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyKWSWNSOJJHFMTR-SSDOTTSWSA-N
MW309.32 g/mol
LogP1.34
Rot. Bonds4

About (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one

(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 95297911) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID95297911
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnnn1CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C10H14F3N5OS/c1-7(8(19)17-4-2-3-5-17)20-9-14-15-16-18(9)6-10(11,12)13/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyKWSWNSOJJHFMTR-SSDOTTSWSA-N
XLogP1.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 95297911) is (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one is C[C@@H](Sc1nnnn1CC(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is KWSWNSOJJHFMTR-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c1-7(8(19)17-4-2-3-5-17)20-9-14-15-16-18(9)6-10(11,12)13/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 309.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 95297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).