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

C15H21F2N3O — CID 170368013

IUPAC(3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1ncncc1C(F)F)CC2
InChIInChI=1S/C15H21F2N3O/c1-2-15-5-3-7-20(15)11(4-6-15)9-21-14-12(13(16)17)8-18-10-19-14/h8,10-11,13H,2-7,9H2,1H3/t11-,15-/m0/s1
InChIKeyUEIMKQZUMJUYKC-NHYWBVRUSA-N
MW297.35 g/mol
LogP3.20
Rot. Bonds5

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

(3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170368013) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170368013
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name(3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1ncncc1C(F)F)CC2
InChIInChI=1S/C15H21F2N3O/c1-2-15-5-3-7-20(15)11(4-6-15)9-21-14-12(13(16)17)8-18-10-19-14/h8,10-11,13H,2-7,9H2,1H3/t11-,15-/m0/s1
InChIKeyUEIMKQZUMJUYKC-NHYWBVRUSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 170368013) is (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine is CC[C@@]12CCCN1[C@H](COc1ncncc1C(F)F)CC2.
What is the InChIKey of (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is UEIMKQZUMJUYKC-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-2-15-5-3-7-20(15)11(4-6-15)9-21-14-12(13(16)17)8-18-10-19-14/h8,10-11,13H,2-7,9H2,1H3/t11-,15-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 297.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[5-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170368013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).