tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate

C18H22N4O6 — CID 97251159

IUPACtert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
SMILESCc1ccc(-c2nc([C@H]3COCCN3C(=O)OC(C)(C)C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6/c1-11-5-6-12(9-13(11)22(24)25)16-19-15(20-28-16)14-10-26-8-7-21(14)17(23)27-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m1/s1
InChIKeyVHOSXRBMTGZZQM-CQSZACIVSA-N
MW390.40 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate

tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate (PubChem CID 97251159) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
PubChem CID97251159
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Nametert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
SMILESCc1ccc(-c2nc([C@H]3COCCN3C(=O)OC(C)(C)C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6/c1-11-5-6-12(9-13(11)22(24)25)16-19-15(20-28-16)14-10-26-8-7-21(14)17(23)27-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m1/s1
InChIKeyVHOSXRBMTGZZQM-CQSZACIVSA-N
XLogP3.26
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate (CID 97251159) is tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate is Cc1ccc(-c2nc([C@H]3COCCN3C(=O)OC(C)(C)C)no2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
The InChIKey is VHOSXRBMTGZZQM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-11-5-6-12(9-13(11)22(24)25)16-19-15(20-28-16)14-10-26-8-7-21(14)17(23)27-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 97251159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).