tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate

C12H23N3O2 — CID 129317740

IUPACtert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CN)C2)C1
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-10(8-15)14-5-9(4-13)6-14/h9-10H,4-8,13H2,1-3H3
InChIKeyUSOPQNPKIBKXBE-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.50
Rot. Bonds2

About tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 129317740) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
PubChem CID129317740
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CN)C2)C1
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-10(8-15)14-5-9(4-13)6-14/h9-10H,4-8,13H2,1-3H3
InChIKeyUSOPQNPKIBKXBE-UHFFFAOYSA-N
XLogP0.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 3-[(3R)-3-aminopyrrolidin-1-yl]azetidine-1-carboxylate
CID 130748145
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
tert-butyl 7-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 74893751
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate (CID 129317740) is tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(CN)C2)C1.
What is the InChIKey of tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate?
The InChIKey is USOPQNPKIBKXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-10(8-15)14-5-9(4-13)6-14/h9-10H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 129317740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).