ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate

C17H24N2O5 — CID 166520604

IUPACethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2C3CN(C(=O)OC(C)(C)C)CC32)c1C
InChIInChI=1S/C17H24N2O5/c1-6-22-15(20)14-9(2)13(18-24-14)12-10-7-19(8-11(10)12)16(21)23-17(3,4)5/h10-12H,6-8H2,1-5H3
InChIKeyDXAQKJBSTGJUDF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.74
Rot. Bonds3

About ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate

ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate (PubChem CID 166520604) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
PubChem CID166520604
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2C3CN(C(=O)OC(C)(C)C)CC32)c1C
InChIInChI=1S/C17H24N2O5/c1-6-22-15(20)14-9(2)13(18-24-14)12-10-7-19(8-11(10)12)16(21)23-17(3,4)5/h10-12H,6-8H2,1-5H3
InChIKeyDXAQKJBSTGJUDF-UHFFFAOYSA-N
XLogP2.74
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520652
tert-butyl 6-(5-formyl-4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520576
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
methyl (5R)-6-(4-amino-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560380
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate (CID 166520604) is ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(C2C3CN(C(=O)OC(C)(C)C)CC32)c1C.
What is the InChIKey of ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate?
The InChIKey is DXAQKJBSTGJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-6-22-15(20)14-9(2)13(18-24-14)12-10-7-19(8-11(10)12)16(21)23-17(3,4)5/h10-12H,6-8H2,1-5H3.
What are the key properties of ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate?
ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166520604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).