(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine

C16H23F2N3OS — CID 170368012

IUPAC(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1nc(SC)ncc1C(F)F)CC2
InChIInChI=1S/C16H23F2N3OS/c1-3-16-6-4-8-21(16)11(5-7-16)10-22-14-12(13(17)18)9-19-15(20-14)23-2/h9,11,13H,3-8,10H2,1-2H3/t11-,16-/m0/s1
InChIKeyYLPHKOPTPLXXAD-ZBEGNZNMSA-N
MW343.44 g/mol
LogP3.92
Rot. Bonds6

About (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170368012) has the molecular formula C16H23F2N3OS and a molecular weight of 343.44 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170368012
Molecular FormulaC16H23F2N3OS
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Name(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1nc(SC)ncc1C(F)F)CC2
InChIInChI=1S/C16H23F2N3OS/c1-3-16-6-4-8-21(16)11(5-7-16)10-22-14-12(13(17)18)9-19-15(20-14)23-2/h9,11,13H,3-8,10H2,1-2H3/t11-,16-/m0/s1
InChIKeyYLPHKOPTPLXXAD-ZBEGNZNMSA-N
XLogP3.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 170368012) is (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine is CC[C@@]12CCCN1[C@H](COc1nc(SC)ncc1C(F)F)CC2.
What is the InChIKey of (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is YLPHKOPTPLXXAD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H23F2N3OS/c1-3-16-6-4-8-21(16)11(5-7-16)10-22-14-12(13(17)18)9-19-15(20-14)23-2/h9,11,13H,3-8,10H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 343.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[5-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170368012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).