[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

C14H18F3N3O2 — CID 169315389

IUPAC[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)12-18-6-3-11(19-12)22-8-10-2-5-13(9-21)4-1-7-20(10)13/h3,6,10,21H,1-2,4-5,7-9H2/t10-,13-/m0/s1
InChIKeyDUKQKZCPTLAIBN-GWCFXTLKSA-N
MW317.31 g/mol
LogP1.86
Rot. Bonds4

About [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (PubChem CID 169315389) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.

Molecular Properties

Compound Name[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
PubChem CID169315389
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)12-18-6-3-11(19-12)22-8-10-2-5-13(9-21)4-1-7-20(10)13/h3,6,10,21H,1-2,4-5,7-9H2/t10-,13-/m0/s1
InChIKeyDUKQKZCPTLAIBN-GWCFXTLKSA-N
XLogP1.86
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The IUPAC name of [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (CID 169315389) is [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.
What is the SMILES notation for [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The canonical SMILES for [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is OC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2.
What is the InChIKey of [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The InChIKey is DUKQKZCPTLAIBN-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)12-18-6-3-11(19-12)22-8-10-2-5-13(9-21)4-1-7-20(10)13/h3,6,10,21H,1-2,4-5,7-9H2/t10-,13-/m0/s1.
What are the key properties of [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol has a molecular weight of 317.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is sourced from PubChem (CID 169315389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).