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

C17H25F2N3O2 — CID 170421744

IUPAC(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)F)ncn1)CC2
InChIInChI=1S/C17H25F2N3O2/c1-12(2)24-10-17-5-3-7-22(17)13(4-6-17)9-23-15-8-14(16(18)19)20-11-21-15/h8,11-13,16H,3-7,9-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyHEHHYXKHRUSJDQ-GUYCJALGSA-N
MW341.40 g/mol
LogP3.21
Rot. Bonds7

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

(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170421744) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170421744
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)F)ncn1)CC2
InChIInChI=1S/C17H25F2N3O2/c1-12(2)24-10-17-5-3-7-22(17)13(4-6-17)9-23-15-8-14(16(18)19)20-11-21-15/h8,11-13,16H,3-7,9-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyHEHHYXKHRUSJDQ-GUYCJALGSA-N
XLogP3.21
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170421744) is (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)F)ncn1)CC2.
What is the InChIKey of (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HEHHYXKHRUSJDQ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-12(2)24-10-17-5-3-7-22(17)13(4-6-17)9-23-15-8-14(16(18)19)20-11-21-15/h8,11-13,16H,3-7,9-10H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 341.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170421744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).