tert-butyl 3,3-dicyanoazetidine-1-carboxylate

C10H13N3O2 — CID 146049351

IUPACtert-butyl 3,3-dicyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(C#N)C1
InChIInChI=1S/C10H13N3O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h6-7H2,1-3H3
InChIKeyPBTGQDTYRRPRSX-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.27
Rot. Bonds

About tert-butyl 3,3-dicyanoazetidine-1-carboxylate

tert-butyl 3,3-dicyanoazetidine-1-carboxylate (PubChem CID 146049351) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is tert-butyl 3,3-dicyanoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dicyanoazetidine-1-carboxylate
PubChem CID146049351
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Nametert-butyl 3,3-dicyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(C#N)C1
InChIInChI=1S/C10H13N3O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h6-7H2,1-3H3
InChIKeyPBTGQDTYRRPRSX-UHFFFAOYSA-N
XLogP1.27
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dicyanoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dicyanoazetidine-1-carboxylate (CID 146049351) is tert-butyl 3,3-dicyanoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dicyanoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dicyanoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(C#N)C1.
What is the InChIKey of tert-butyl 3,3-dicyanoazetidine-1-carboxylate?
The InChIKey is PBTGQDTYRRPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h6-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-dicyanoazetidine-1-carboxylate?
tert-butyl 3,3-dicyanoazetidine-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dicyanoazetidine-1-carboxylate is sourced from PubChem (CID 146049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).