tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate

C13H24N2O3 — CID 166507590

IUPACtert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
SMILESCOC1CN(CC2CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-10(7-15)5-14-8-11(9-14)17-4/h10-11H,5-9H2,1-4H3
InChIKeyJWWVJRXUYSUVRW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 166507590) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
PubChem CID166507590
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
SMILESCOC1CN(CC2CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-10(7-15)5-14-8-11(9-14)17-4/h10-11H,5-9H2,1-4H3
InChIKeyJWWVJRXUYSUVRW-UHFFFAOYSA-N
XLogP1.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-hydroxy-4-[(3-methoxyazetidin-1-yl)methyl]piperidine-1-carboxylate
CID 126847314
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155212606
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
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 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-[[4-(2-methylsulfinyloxyethyl)piperazin-1-yl]methyl]azetidine-1-carboxylate;hydrate
CID 166152713
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate (CID 166507590) is tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate is COC1CN(CC2CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is JWWVJRXUYSUVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-10(7-15)5-14-8-11(9-14)17-4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 166507590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).