[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate

C16H29NO2 — CID 46242326

IUPAC[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
SMILESCC(=O)OC1[C@@H]2CCCCC[C@H]1CN(C(C)(C)C)C2
InChIInChI=1S/C16H29NO2/c1-12(18)19-15-13-8-6-5-7-9-14(15)11-17(10-13)16(2,3)4/h13-15H,5-11H2,1-4H3/t13-,14+,15?
InChIKeyXIBPCLCYEVUAPD-YIONKMFJSA-N
MW267.41 g/mol
LogP3.23
Rot. Bonds1

About [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate

[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate (PubChem CID 46242326) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
PubChem CID46242326
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
SMILESCC(=O)OC1[C@@H]2CCCCC[C@H]1CN(C(C)(C)C)C2
InChIInChI=1S/C16H29NO2/c1-12(18)19-15-13-8-6-5-7-9-14(15)11-17(10-13)16(2,3)4/h13-15H,5-11H2,1-4H3/t13-,14+,15?
InChIKeyXIBPCLCYEVUAPD-YIONKMFJSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate?
The IUPAC name of [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate (CID 46242326) is [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate.
What is the SMILES notation for [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate?
The canonical SMILES for [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate is CC(=O)OC1[C@@H]2CCCCC[C@H]1CN(C(C)(C)C)C2.
What is the InChIKey of [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate?
The InChIKey is XIBPCLCYEVUAPD-YIONKMFJSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12(18)19-15-13-8-6-5-7-9-14(15)11-17(10-13)16(2,3)4/h13-15H,5-11H2,1-4H3/t13-,14+,15?.
What are the key properties of [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate?
[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate has a molecular weight of 267.41 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate is sourced from PubChem (CID 46242326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).