tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C21H37NO3Si — CID 101391159

IUPACtert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3Si/c1-10-11-18(25-26(8,9)21(5,6)7)16-14-15-12-13-17(16)22(15)19(23)24-20(2,3)4/h10,12-13,15-18H,1,11,14H2,2-9H3/t15-,16+,17+,18-/m0/s1
InChIKeyGPEVUUIHKIVAJP-MLHJIOFPSA-N
MW379.62 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 101391159) has the molecular formula C21H37NO3Si and a molecular weight of 379.62 g/mol. Its IUPAC name is tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID101391159
Molecular FormulaC21H37NO3Si
Molecular Weight379.62 g/mol
Exact Mass379.25
IUPAC Nametert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3Si/c1-10-11-18(25-26(8,9)21(5,6)7)16-14-15-12-13-17(16)22(15)19(23)24-20(2,3)4/h10,12-13,15-18H,1,11,14H2,2-9H3/t15-,16+,17+,18-/m0/s1
InChIKeyGPEVUUIHKIVAJP-MLHJIOFPSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(5S)-5-[1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-1-prop-2-ynylpyrrolidin-2-one
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1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11553013
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102157453
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tert-butyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylazetidin-1-yl]pent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 101391159) is tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is GPEVUUIHKIVAJP-MLHJIOFPSA-N. The full InChI is InChI=1S/C21H37NO3Si/c1-10-11-18(25-26(8,9)21(5,6)7)16-14-15-12-13-17(16)22(15)19(23)24-20(2,3)4/h10,12-13,15-18H,1,11,14H2,2-9H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 379.62 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 101391159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).