tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

C11H21ClN2O2 — CID 155970912

IUPACtert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(N)CCC1C2.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-10(2,3)15-9(14)13-7-11(12)5-4-8(13)6-11;/h8H,4-7,12H2,1-3H3;1H
InChIKeyQZZWYQSBMZFWNJ-UHFFFAOYSA-N
MW248.75 g/mol
LogP1.91
Rot. Bonds

About tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (PubChem CID 155970912) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
PubChem CID155970912
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Nametert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(N)CCC1C2.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-10(2,3)15-9(14)13-7-11(12)5-4-8(13)6-11;/h8H,4-7,12H2,1-3H3;1H
InChIKeyQZZWYQSBMZFWNJ-UHFFFAOYSA-N
XLogP1.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate
CID 83851431
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489
tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 124704153
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 169066755
tert-butyl (2R)-2-(aminomethyl)-5,5-dimethylpiperidine-1-carboxylate
CID 124603858
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 135393135
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 2-[(1-aminocyclopropyl)methyl]pyrrolidine-1-carboxylate
CID 84702069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (CID 155970912) is tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2(N)CCC1C2.Cl.
What is the InChIKey of tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The InChIKey is QZZWYQSBMZFWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-10(2,3)15-9(14)13-7-11(12)5-4-8(13)6-11;/h8H,4-7,12H2,1-3H3;1H.
What are the key properties of tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride has a molecular weight of 248.75 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 155970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).