tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate

C10H21N3O2 — CID 174271991

IUPACtert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
SMILESCNC1(NC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H21N3O2/c1-9(2,3)15-8(14)13-6-10(7-13,11-4)12-5/h11-12H,6-7H2,1-5H3
InChIKeyXXTHSGIAPVCASR-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.37
Rot. Bonds2

About tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate

tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate (PubChem CID 174271991) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
PubChem CID174271991
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Nametert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
SMILESCNC1(NC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H21N3O2/c1-9(2,3)15-8(14)13-6-10(7-13,11-4)12-5/h11-12H,6-7H2,1-5H3
InChIKeyXXTHSGIAPVCASR-UHFFFAOYSA-N
XLogP0.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
CID 176582761
CID 176582761
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate (CID 174271991) is tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate is CNC1(NC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate?
The InChIKey is XXTHSGIAPVCASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-9(2,3)15-8(14)13-6-10(7-13,11-4)12-5/h11-12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate?
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate has a molecular weight of 215.30 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate is sourced from PubChem (CID 174271991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).