(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C18H29N3O2 — CID 170367584

IUPAC(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nccc(OC[C@@H]2CC[C@]3(COC(C)(C)C)CCCN23)n1
InChIInChI=1S/C18H29N3O2/c1-14-19-10-7-16(20-14)22-12-15-6-9-18(8-5-11-21(15)18)13-23-17(2,3)4/h7,10,15H,5-6,8-9,11-13H2,1-4H3/t15-,18-/m0/s1
InChIKeyOQWIMGRTSIOAHE-YJBOKZPZSA-N
MW319.45 g/mol
LogP2.98
Rot. Bonds5

About (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367584) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367584
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nccc(OC[C@@H]2CC[C@]3(COC(C)(C)C)CCCN23)n1
InChIInChI=1S/C18H29N3O2/c1-14-19-10-7-16(20-14)22-12-15-6-9-18(8-5-11-21(15)18)13-23-17(2,3)4/h7,10,15H,5-6,8-9,11-13H2,1-4H3/t15-,18-/m0/s1
InChIKeyOQWIMGRTSIOAHE-YJBOKZPZSA-N
XLogP2.98
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367584) is (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is Cc1nccc(OC[C@@H]2CC[C@]3(COC(C)(C)C)CCCN23)n1.
What is the InChIKey of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is OQWIMGRTSIOAHE-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-19-10-7-16(20-14)22-12-15-6-9-18(8-5-11-21(15)18)13-23-17(2,3)4/h7,10,15H,5-6,8-9,11-13H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 319.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).