tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate

C15H24N4O4 — CID 102655664

IUPACtert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2n[nH]c(=O)n2C2CCOC2)C1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(21)18-7-10(8-18)6-12-16-17-13(20)19(12)11-4-5-22-9-11/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyFRHJISNZFOWGKH-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate (PubChem CID 102655664) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
PubChem CID102655664
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2n[nH]c(=O)n2C2CCOC2)C1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(21)18-7-10(8-18)6-12-16-17-13(20)19(12)11-4-5-22-9-11/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyFRHJISNZFOWGKH-UHFFFAOYSA-N
XLogP0.94
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
CID 67085465
tert-butyl 3-methyl-5-oxo-4-[(3S)-oxolan-3-yl]piperazine-1-carboxylate
CID 86761616
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate
CID 86802225
tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
CID 90292752
tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 123326134
tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655561
tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373082
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl 4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 124907891
tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
CID 174050283
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate (CID 102655664) is tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2n[nH]c(=O)n2C2CCOC2)C1.
What is the InChIKey of tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate?
The InChIKey is FRHJISNZFOWGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-15(2,3)23-14(21)18-7-10(8-18)6-12-16-17-13(20)19(12)11-4-5-22-9-11/h10-11H,4-9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 102655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).