tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

C16H30N2O2 — CID 115051928

IUPACtert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2CCN
InChIInChI=1S/C16H30N2O2/c1-11-7-12-9-18(15(19)20-16(2,3)4)10-13(8-11)14(12)5-6-17/h11-14H,5-10,17H2,1-4H3
InChIKeyOTECVPOXSGLZGR-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 115051928) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID115051928
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2CCN
InChIInChI=1S/C16H30N2O2/c1-11-7-12-9-18(15(19)20-16(2,3)4)10-13(8-11)14(12)5-6-17/h11-14H,5-10,17H2,1-4H3
InChIKeyOTECVPOXSGLZGR-UHFFFAOYSA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
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acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
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tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
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CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 115051928) is tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2CCN.
What is the InChIKey of tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OTECVPOXSGLZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-11-7-12-9-18(15(19)20-16(2,3)4)10-13(8-11)14(12)5-6-17/h11-14H,5-10,17H2,1-4H3.
What are the key properties of tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 115051928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).