ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate

C13H24N2O4 — CID 102456456

IUPACditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-9-8-14(10(16)18-12(2,3)4)15(9)11(17)19-13(5,6)7/h9H,8H2,1-7H3
InChIKeyQQMXRGREBTXXQK-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.78
Rot. Bonds

About ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate

ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate (PubChem CID 102456456) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
PubChem CID102456456
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-9-8-14(10(16)18-12(2,3)4)15(9)11(17)19-13(5,6)7/h9H,8H2,1-7H3
InChIKeyQQMXRGREBTXXQK-UHFFFAOYSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate (CID 102456456) is ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate?
The InChIKey is QQMXRGREBTXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-8-14(10(16)18-12(2,3)4)15(9)11(17)19-13(5,6)7/h9H,8H2,1-7H3.
What are the key properties of ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate?
ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate has a molecular weight of 272.34 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate is sourced from PubChem (CID 102456456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).