tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate

C12H18N2O5 — CID 129067369

IUPACtert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(C(O)O)co2)C1
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(17)14-4-7(5-14)9-13-8(6-18-9)10(15)16/h6-7,10,15-16H,4-5H2,1-3H3
InChIKeyWRYKBKAWFVTERN-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate (PubChem CID 129067369) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate
PubChem CID129067369
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nametert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(C(O)O)co2)C1
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(17)14-4-7(5-14)9-13-8(6-18-9)10(15)16/h6-7,10,15-16H,4-5H2,1-3H3
InChIKeyWRYKBKAWFVTERN-UHFFFAOYSA-N
XLogP0.99
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate (CID 129067369) is tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc(C(O)O)co2)C1.
What is the InChIKey of tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate?
The InChIKey is WRYKBKAWFVTERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-12(2,3)19-11(17)14-4-7(5-14)9-13-8(6-18-9)10(15)16/h6-7,10,15-16H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(dihydroxymethyl)-1,3-oxazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 129067369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).