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Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate

C18H31N5O5 — CID 123201155

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCCC(c1nnc(CC2CN(C(=O)OC(C)(C)C)C2)o1)N1CC(C)N(O)C1O
InChIInChI=1S/C18H31N5O5/c1-6-13(22-8-11(2)23(26)16(22)24)15-20-19-14(27-15)7-12-9-21(10-12)17(25)28-18(3,4)5/h11-13,16,24,26H,6-10H2,1-5H3
InChIKeyGUKLYMLAZGZDPW-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.60
Rot. Bonds5

About Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate

Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 123201155) has the molecular formula C18H31N5O5 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
PubChem CID123201155
Molecular FormulaC18H31N5O5
Molecular Weight397.48 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCCC(c1nnc(CC2CN(C(=O)OC(C)(C)C)C2)o1)N1CC(C)N(O)C1O
InChIInChI=1S/C18H31N5O5/c1-6-13(22-8-11(2)23(26)16(22)24)15-20-19-14(27-15)7-12-9-21(10-12)17(25)28-18(3,4)5/h11-13,16,24,26H,6-10H2,1-5H3
InChIKeyGUKLYMLAZGZDPW-UHFFFAOYSA-N
XLogP1.60
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate (CID 123201155) is tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate is CCC(c1nnc(CC2CN(C(=O)OC(C)(C)C)C2)o1)N1CC(C)N(O)C1O.
What is the InChIKey of Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is GUKLYMLAZGZDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O5/c1-6-13(22-8-11(2)23(26)16(22)24)15-20-19-14(27-15)7-12-9-21(10-12)17(25)28-18(3,4)5/h11-13,16,24,26H,6-10H2,1-5H3.
What are the key properties of Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate?
Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[[5-[1-(2,3-dihydroxy-4-methylimidazolidin-1-yl)propyl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123201155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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