2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate

C13H25N3O3 — CID 140533356

IUPAC2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCN1CC2CNCC(C1)O2
InChIInChI=1S/C13H25N3O3/c1-13(2,3)15-12(17)18-5-4-16-8-10-6-14-7-11(9-16)19-10/h10-11,14H,4-9H2,1-3H3,(H,15,17)
InChIKeyXJHTZEINBQKACZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.18
Rot. Bonds3

About 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate

2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate (PubChem CID 140533356) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate
PubChem CID140533356
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCN1CC2CNCC(C1)O2
InChIInChI=1S/C13H25N3O3/c1-13(2,3)15-12(17)18-5-4-16-8-10-6-14-7-11(9-16)19-10/h10-11,14H,4-9H2,1-3H3,(H,15,17)
InChIKeyXJHTZEINBQKACZ-UHFFFAOYSA-N
XLogP0.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate?
The IUPAC name of 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate (CID 140533356) is 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCN1CC2CNCC(C1)O2.
What is the InChIKey of 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate?
The InChIKey is XJHTZEINBQKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)15-12(17)18-5-4-16-8-10-6-14-7-11(9-16)19-10/h10-11,14H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate?
2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate has a molecular weight of 271.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate is sourced from PubChem (CID 140533356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).