methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H29NO5Si — CID 70356134

IUPACmethyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H](C)[C@@H]2[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H29NO5Si/c1-9-12-11(10(2)23-24(7,8)17(3,4)5)15(20)18(12)13(14(9)19)16(21)22-6/h9-13H,1-8H3/t9-,10?,11+,12+,13?/m0/s1
InChIKeyCXNACBOLAQLGQZ-FDVIIKHLSA-N
MW355.51 g/mol
LogP1.98
Rot. Bonds4

About methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70356134) has the molecular formula C17H29NO5Si and a molecular weight of 355.51 g/mol. Its IUPAC name is methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70356134
Molecular FormulaC17H29NO5Si
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Namemethyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H](C)[C@@H]2[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H29NO5Si/c1-9-12-11(10(2)23-24(7,8)17(3,4)5)15(20)18(12)13(14(9)19)16(21)22-6/h9-13H,1-8H3/t9-,10?,11+,12+,13?/m0/s1
InChIKeyCXNACBOLAQLGQZ-FDVIIKHLSA-N
XLogP1.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70356134) is methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1C(=O)[C@@H](C)[C@@H]2[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CXNACBOLAQLGQZ-FDVIIKHLSA-N. The full InChI is InChI=1S/C17H29NO5Si/c1-9-12-11(10(2)23-24(7,8)17(3,4)5)15(20)18(12)13(14(9)19)16(21)22-6/h9-13H,1-8H3/t9-,10?,11+,12+,13?/m0/s1.
What are the key properties of methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 355.51 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70356134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).