(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C17H27NO6 — CID 167416250

IUPAC(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCCOC(=O)C(OCC)OC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C17H27NO6/c1-6-21-13(19)14(22-7-2)23-15(20)17-10-8-9-11(17)12(18-24-17)16(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyZQSHYQWOIYCSIZ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.43
Rot. Bonds6

About (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416250) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416250
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCCOC(=O)C(OCC)OC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C17H27NO6/c1-6-21-13(19)14(22-7-2)23-15(20)17-10-8-9-11(17)12(18-24-17)16(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyZQSHYQWOIYCSIZ-UHFFFAOYSA-N
XLogP2.43
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416057
(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416193
2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662531
3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416229
tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416240
2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416134
[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662518
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 163398407
[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662516
3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
CID 102238445
ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate
CID 58641480
ethyl 2-ethyl-4,5-dimethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298799

Frequently Asked Questions

What is the IUPAC name of (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416250) is (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CCOC(=O)C(OCC)OC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is ZQSHYQWOIYCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-6-21-13(19)14(22-7-2)23-15(20)17-10-8-9-11(17)12(18-24-17)16(3,4)5/h11,14H,6-10H2,1-5H3.
What are the key properties of (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).