tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate

C20H25NO5 — CID 15971718

IUPACtert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate
SMILESCC1=C/C(=C\[C@@]23C(=O)O[C@]4(C)CC[C@H]2C[C@H]34)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H25NO5/c1-11-8-13(21(15(11)22)17(24)26-18(2,3)4)10-20-12-6-7-19(5,14(20)9-12)25-16(20)23/h8,10,12,14H,6-7,9H2,1-5H3/b13-10+/t12-,14-,19+,20+/m0/s1
InChIKeyBFRAURJQQQHWLZ-SWTANQDKSA-N
MW359.42 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate

tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate (PubChem CID 15971718) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate
PubChem CID15971718
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nametert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate
SMILESCC1=C/C(=C\[C@@]23C(=O)O[C@]4(C)CC[C@H]2C[C@H]34)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H25NO5/c1-11-8-13(21(15(11)22)17(24)26-18(2,3)4)10-20-12-6-7-19(5,14(20)9-12)25-16(20)23/h8,10,12,14H,6-7,9H2,1-5H3/b13-10+/t12-,14-,19+,20+/m0/s1
InChIKeyBFRAURJQQQHWLZ-SWTANQDKSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
CID 121217927
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate?
The IUPAC name of tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate (CID 15971718) is tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate is CC1=C/C(=C\[C@@]23C(=O)O[C@]4(C)CC[C@H]2C[C@H]34)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate?
The InChIKey is BFRAURJQQQHWLZ-SWTANQDKSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11-8-13(21(15(11)22)17(24)26-18(2,3)4)10-20-12-6-7-19(5,14(20)9-12)25-16(20)23/h8,10,12,14H,6-7,9H2,1-5H3/b13-10+/t12-,14-,19+,20+/m0/s1.
What are the key properties of tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate?
tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate is sourced from PubChem (CID 15971718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).