1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate

C14H22N2O6 — CID 10903116

IUPAC1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H](C1)OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-5-20-11(17)15-7-6-9-10(8-15)21-12(18)16(9)13(19)22-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyJICMMZLQNAZLAI-ZJUUUORDSA-N
MW314.34 g/mol
LogP1.97
Rot. Bonds1

About 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate (PubChem CID 10903116) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate
PubChem CID10903116
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H](C1)OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-5-20-11(17)15-7-6-9-10(8-15)21-12(18)16(9)13(19)22-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyJICMMZLQNAZLAI-ZJUUUORDSA-N
XLogP1.97
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 10954894
1,3a,5-Trimethyl-4,6,7,7a-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 18684994
5-Methyl-3-(1-methylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 21129722
Tert-butyl 4-(5-methyl-2-oxooxazolidin-3-yl)piperidine-1-carboxylate
CID 45489914
Tert-butyl 4-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 60016642
Tert-butyl 4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 67391967
3-Pentyl-4-(2-piperidin-1-ylethyl)-1,3-oxazolidin-2-one
CID 67610762
Tert-butyl 3-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 68497872
tert-butyl (3S,4S)-3-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 68497873
1,1-Dimethylethyl 2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1-piperidinecarboxylate
CID 68497882
tert-butyl (3S,4S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 68501371
Tert-butyl 3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 68502455

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate (CID 10903116) is 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate is CCOC(=O)N1CC[C@@H]2[C@H](C1)OC(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate?
The InChIKey is JICMMZLQNAZLAI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-5-20-11(17)15-7-6-9-10(8-15)21-12(18)16(9)13(19)22-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 10903116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).