(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine

C16H29NO2 — CID 11173191

IUPAC(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2CCC=C[C@@H]12
InChIInChI=1S/C16H29NO2/c1-15(2,3)18-13-11-17-10-8-7-9-12(17)14(13)19-16(4,5)6/h7,9,12-14H,8,10-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyUZVCLEKDCPHOBC-IHRRRGAJSA-N
MW267.41 g/mol
LogP3.00
Rot. Bonds2

About (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine

(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 11173191) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine.

Molecular Properties

Compound Name(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID11173191
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2CCC=C[C@@H]12
InChIInChI=1S/C16H29NO2/c1-15(2,3)18-13-11-17-10-8-7-9-12(17)14(13)19-16(4,5)6/h7,9,12-14H,8,10-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyUZVCLEKDCPHOBC-IHRRRGAJSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine?
The IUPAC name of (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine (CID 11173191) is (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine.
What is the SMILES notation for (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine?
The canonical SMILES for (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine is CC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2CCC=C[C@@H]12.
What is the InChIKey of (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is UZVCLEKDCPHOBC-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2,3)18-13-11-17-10-8-7-9-12(17)14(13)19-16(4,5)6/h7,9,12-14H,8,10-11H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine?
(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 267.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 11173191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).