tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate

C9H19N2O2+ — CID 123639679

IUPACtert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CC(N)C1
InChIInChI=1S/C9H19N2O2/c1-9(2,3)13-8(12)11(4)5-7(10)6-11/h7H,5-6,10H2,1-4H3/q+1
InChIKeyCPWPRGLJRVBFCI-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.71
Rot. Bonds

About tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate

tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate (PubChem CID 123639679) has the molecular formula C9H19N2O2+ and a molecular weight of 187.26 g/mol. Its IUPAC name is tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
PubChem CID123639679
Molecular FormulaC9H19N2O2+
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Nametert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CC(N)C1
InChIInChI=1S/C9H19N2O2/c1-9(2,3)13-8(12)11(4)5-7(10)6-11/h7H,5-6,10H2,1-4H3/q+1
InChIKeyCPWPRGLJRVBFCI-UHFFFAOYSA-N
XLogP0.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl acetate;cyclopropanamine
CID 174763638
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
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CID 87592180
1-O-tert-butyl 3-O-ethyl 3-ethyl-1-methylpyrrolidin-1-ium-1,3-dicarboxylate
CID 163441031
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
CID 112544663
(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 22882822
tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl carbonate
CID 156904625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate (CID 123639679) is tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C)CC(N)C1.
What is the InChIKey of tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate?
The InChIKey is CPWPRGLJRVBFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O2/c1-9(2,3)13-8(12)11(4)5-7(10)6-11/h7H,5-6,10H2,1-4H3/q+1.
What are the key properties of tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate?
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate is sourced from PubChem (CID 123639679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).