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

C15H21F2N3O2 — CID 169255002

IUPAC(3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)F)n1)CC2
InChIInChI=1S/C15H21F2N3O2/c1-21-10-15-5-2-8-20(15)11(3-6-15)9-22-12-4-7-18-14(19-12)13(16)17/h4,7,11,13H,2-3,5-6,8-10H2,1H3/t11-,15-/m0/s1
InChIKeyZPZPVKQAVJJEQD-NHYWBVRUSA-N
MW313.35 g/mol
LogP2.44
Rot. Bonds6

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

(3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169255002) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169255002
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name(3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)F)n1)CC2
InChIInChI=1S/C15H21F2N3O2/c1-21-10-15-5-2-8-20(15)11(3-6-15)9-22-12-4-7-18-14(19-12)13(16)17/h4,7,11,13H,2-3,5-6,8-10H2,1H3/t11-,15-/m0/s1
InChIKeyZPZPVKQAVJJEQD-NHYWBVRUSA-N
XLogP2.44
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169255002) is (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@@]12CCCN1[C@H](COc1ccnc(C(F)F)n1)CC2.
What is the InChIKey of (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is ZPZPVKQAVJJEQD-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-21-10-15-5-2-8-20(15)11(3-6-15)9-22-12-4-7-18-14(19-12)13(16)17/h4,7,11,13H,2-3,5-6,8-10H2,1H3/t11-,15-/m0/s1.
What are the key properties of (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 313.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[2-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169255002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).