diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate

C17H26N2O7 — CID 85394981

IUPACdiethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NOC2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC12
InChIInChI=1S/C17H26N2O7/c1-6-23-13(20)12-10-8-17(14(21)24-7-2,9-11(10)26-19-12)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22)
InChIKeyBLMCZUABVPXPIF-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.54
Rot. Bonds5

About diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate

diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate (PubChem CID 85394981) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
PubChem CID85394981
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namediethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NOC2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC12
InChIInChI=1S/C17H26N2O7/c1-6-23-13(20)12-10-8-17(14(21)24-7-2,9-11(10)26-19-12)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22)
InChIKeyBLMCZUABVPXPIF-UHFFFAOYSA-N
XLogP1.54
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The IUPAC name of diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate (CID 85394981) is diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate is CCOC(=O)C1=NOC2CC(NC(=O)OC(C)(C)C)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The InChIKey is BLMCZUABVPXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-6-23-13(20)12-10-8-17(14(21)24-7-2,9-11(10)26-19-12)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22).
What are the key properties of diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate is sourced from PubChem (CID 85394981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).