tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate

C13H25N3O2 — CID 90127634

IUPACtert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCC12CCN(CC1)CC2
InChIInChI=1S/C13H25N3O2/c1-12(2,3)18-11(17)15-14-10-13-4-7-16(8-5-13)9-6-13/h14H,4-10H2,1-3H3,(H,15,17)
InChIKeyYGAFWWVQAZXOBH-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate

tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate (PubChem CID 90127634) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate
PubChem CID90127634
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCC12CCN(CC1)CC2
InChIInChI=1S/C13H25N3O2/c1-12(2,3)18-11(17)15-14-10-13-4-7-16(8-5-13)9-6-13/h14H,4-10H2,1-3H3,(H,15,17)
InChIKeyYGAFWWVQAZXOBH-UHFFFAOYSA-N
XLogP1.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(prop-2-enylamino)carbamate
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tert-butyl N-[[4-(2-aminoacetyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
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tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
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CID 130506890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate?
The IUPAC name of tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate (CID 90127634) is tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate.
What is the SMILES notation for tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate?
The canonical SMILES for tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate is CC(C)(C)OC(=O)NNCC12CCN(CC1)CC2.
What is the InChIKey of tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate?
The InChIKey is YGAFWWVQAZXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-12(2,3)18-11(17)15-14-10-13-4-7-16(8-5-13)9-6-13/h14H,4-10H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate?
tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate has a molecular weight of 255.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate is sourced from PubChem (CID 90127634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).