4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate

C16H21NO5 — CID 174169327

IUPAC4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C3C=CC(C3=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-7-10-8-5-6-9(13(8)18)11(10)12(17)14(19)21-4/h5-6,8-12H,7H2,1-4H3/t8?,9?,10-,11+,12+/m1/s1
InChIKeyRSRJYZVDKDPJLQ-UFJRKFNTSA-N
MW307.35 g/mol
LogP1.40
Rot. Bonds1

About 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate

4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate (PubChem CID 174169327) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
PubChem CID174169327
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C3C=CC(C3=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-7-10-8-5-6-9(13(8)18)11(10)12(17)14(19)21-4/h5-6,8-12H,7H2,1-4H3/t8?,9?,10-,11+,12+/m1/s1
InChIKeyRSRJYZVDKDPJLQ-UFJRKFNTSA-N
XLogP1.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate with MolForge

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Related Compounds

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CID 167425019
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CID 100936712
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425149
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CID 174170232
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate (CID 174169327) is 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H]2C3C=CC(C3=O)[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate?
The InChIKey is RSRJYZVDKDPJLQ-UFJRKFNTSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-7-10-8-5-6-9(13(8)18)11(10)12(17)14(19)21-4/h5-6,8-12H,7H2,1-4H3/t8?,9?,10-,11+,12+/m1/s1.
What are the key properties of 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate?
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate is sourced from PubChem (CID 174169327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).