ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate

C14H26N2O4 — CID 165478321

IUPACditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O4/c1-12(2,3)19-10(17)14(7-15)8-16(9-14)11(18)20-13(4,5)6/h7-9,15H2,1-6H3
InChIKeyRBAVGNXQMXEYQX-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.52
Rot. Bonds2

About ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate

ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate (PubChem CID 165478321) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
PubChem CID165478321
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nameditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O4/c1-12(2,3)19-10(17)14(7-15)8-16(9-14)11(18)20-13(4,5)6/h7-9,15H2,1-6H3
InChIKeyRBAVGNXQMXEYQX-UHFFFAOYSA-N
XLogP1.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate (CID 165478321) is ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(CN)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The InChIKey is RBAVGNXQMXEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-12(2,3)19-10(17)14(7-15)8-16(9-14)11(18)20-13(4,5)6/h7-9,15H2,1-6H3.
What are the key properties of ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate has a molecular weight of 286.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate is sourced from PubChem (CID 165478321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).