tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H30N2O2 — CID 165493798

IUPACtert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCCCNCC1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-5-6-9-17-11-12-10-13-7-8-14(12)18(13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyRZJMYEIPNCHUFP-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 165493798) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID165493798
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCCCNCC1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-5-6-9-17-11-12-10-13-7-8-14(12)18(13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyRZJMYEIPNCHUFP-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 165493798) is tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CCCCNCC1CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is RZJMYEIPNCHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-6-9-17-11-12-10-13-7-8-14(12)18(13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 165493798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).