tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate

C9H19N3O2 — CID 135393346

IUPACtert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)(CN)C1
InChIInChI=1S/C9H19N3O2/c1-8(2,3)14-7(13)12-5-9(11,4-10)6-12/h4-6,10-11H2,1-3H3
InChIKeyRBWLULOEGYJHKZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.11
Rot. Bonds1

About tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate

tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate (PubChem CID 135393346) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
PubChem CID135393346
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nametert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)(CN)C1
InChIInChI=1S/C9H19N3O2/c1-8(2,3)14-7(13)12-5-9(11,4-10)6-12/h4-6,10-11H2,1-3H3
InChIKeyRBWLULOEGYJHKZ-UHFFFAOYSA-N
XLogP-0.11
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
tert-butyl 3-amino-3-(2-oxopropyl)piperidine-1-carboxylate
CID 115047871
tert-butyl 3-amino-3-propylpiperidine-1-carboxylate
CID 83693042
tert-butyl 7-(2-aminoethyl)-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 82667423
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate (CID 135393346) is tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)(CN)C1.
What is the InChIKey of tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate?
The InChIKey is RBWLULOEGYJHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-8(2,3)14-7(13)12-5-9(11,4-10)6-12/h4-6,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate?
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 135393346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).