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

C17H27N3O2 — CID 170367537

IUPAC(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nccc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)n1
InChIInChI=1S/C17H27N3O2/c1-13(2)22-12-17-7-4-10-20(17)15(5-8-17)11-21-16-6-9-18-14(3)19-16/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyOMEBRFKZNJMDCG-RDJZCZTQSA-N
MW305.42 g/mol
LogP2.59
Rot. Bonds6

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

(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367537) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367537
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nccc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)n1
InChIInChI=1S/C17H27N3O2/c1-13(2)22-12-17-7-4-10-20(17)15(5-8-17)11-21-16-6-9-18-14(3)19-16/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyOMEBRFKZNJMDCG-RDJZCZTQSA-N
XLogP2.59
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.59
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-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367537) is (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is Cc1nccc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)n1.
What is the InChIKey of (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is OMEBRFKZNJMDCG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(2)22-12-17-7-4-10-20(17)15(5-8-17)11-21-16-6-9-18-14(3)19-16/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 305.42 g/mol, XLogP of 2.59, 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-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).