tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

C10H16N2O3 — CID 58438953

IUPACtert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CO)C1
InChIInChI=1S/C10H16N2O3/c1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h13H,5-7H2,1-3H3
InChIKeyPBBOGMQFWAYUKJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.74
Rot. Bonds1

About tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 58438953) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID58438953
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CO)C1
InChIInChI=1S/C10H16N2O3/c1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h13H,5-7H2,1-3H3
InChIKeyPBBOGMQFWAYUKJ-UHFFFAOYSA-N
XLogP0.74
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate (CID 58438953) is tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(CO)C1.
What is the InChIKey of tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is PBBOGMQFWAYUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h13H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 58438953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).