tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate

C12H20N4O2 — CID 163403835

IUPACtert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cnc(CN)[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-10(4-13)15-9/h5,8H,4,6-7,13H2,1-3H3,(H,14,15)
InChIKeySXRQCGDTRNQTPO-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate (PubChem CID 163403835) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
PubChem CID163403835
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cnc(CN)[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-10(4-13)15-9/h5,8H,4,6-7,13H2,1-3H3,(H,14,15)
InChIKeySXRQCGDTRNQTPO-UHFFFAOYSA-N
XLogP1.20
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 2-(aminomethyl)-7-hydroxy-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 83488909
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-[3-(aminomethyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 115051214
tert-butyl 3-(4,5-diethyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 102970103
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate (CID 163403835) is tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cnc(CN)[nH]2)C1.
What is the InChIKey of tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
The InChIKey is SXRQCGDTRNQTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-5-14-10(4-13)15-9/h5,8H,4,6-7,13H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 163403835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).