tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate

C18H21N5O5 — CID 154842409

IUPACtert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2noc(-c3cccc4[nH]c(=O)[nH]c34)n2)C1
InChIInChI=1S/C18H21N5O5/c1-18(2,3)27-17(25)23-7-8-26-12(9-23)14-21-15(28-22-14)10-5-4-6-11-13(10)20-16(24)19-11/h4-6,12H,7-9H2,1-3H3,(H2,19,20,24)
InChIKeyMTCOZSFCHZIUMI-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate

tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate (PubChem CID 154842409) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
PubChem CID154842409
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Nametert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2noc(-c3cccc4[nH]c(=O)[nH]c34)n2)C1
InChIInChI=1S/C18H21N5O5/c1-18(2,3)27-17(25)23-7-8-26-12(9-23)14-21-15(28-22-14)10-5-4-6-11-13(10)20-16(24)19-11/h4-6,12H,7-9H2,1-3H3,(H2,19,20,24)
InChIKeyMTCOZSFCHZIUMI-UHFFFAOYSA-N
XLogP2.21
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
CID 129322939
tert-butyl (2R)-2-(3-phenyl-1,2-oxazol-5-yl)morpholine-4-carboxylate
CID 124564337
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 2-(2-aminopyrimidin-4-yl)morpholine-4-carboxylate
CID 172992087
tert-butyl (2R)-2-(4-deuterio-2-pyridinyl)morpholine-4-carboxylate
CID 176629684
tert-butyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]morpholine-4-carboxylate
CID 66618582
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
CID 162016125
CID 162016125
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
CID 175660676
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
2-methyl-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate (CID 154842409) is tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2noc(-c3cccc4[nH]c(=O)[nH]c34)n2)C1.
What is the InChIKey of tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The InChIKey is MTCOZSFCHZIUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-18(2,3)27-17(25)23-7-8-26-12(9-23)14-21-15(28-22-14)10-5-4-6-11-13(10)20-16(24)19-11/h4-6,12H,7-9H2,1-3H3,(H2,19,20,24).
What are the key properties of tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 154842409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).