(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one

C16H29NO3Si — CID 102066615

IUPAC(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCO[C@H]1C=C[C@@H]2C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C16H29NO3Si/c1-16(2,3)21(5,6)20-11-7-10-17-14-12(15(17)18)8-9-13(14)19-4/h8-9,12-14H,7,10-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyYLULNIHNGPHSHK-IHRRRGAJSA-N
MW311.50 g/mol
LogP2.81
Rot. Bonds6

About (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one

(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 102066615) has the molecular formula C16H29NO3Si and a molecular weight of 311.50 g/mol. Its IUPAC name is (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID102066615
Molecular FormulaC16H29NO3Si
Molecular Weight311.50 g/mol
Exact Mass311.19
IUPAC Name(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCO[C@H]1C=C[C@@H]2C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C16H29NO3Si/c1-16(2,3)21(5,6)20-11-7-10-17-14-12(15(17)18)8-9-13(14)19-4/h8-9,12-14H,7,10-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyYLULNIHNGPHSHK-IHRRRGAJSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one (CID 102066615) is (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one is CO[C@H]1C=C[C@@H]2C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is YLULNIHNGPHSHK-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H29NO3Si/c1-16(2,3)21(5,6)20-11-7-10-17-14-12(15(17)18)8-9-13(14)19-4/h8-9,12-14H,7,10-11H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one?
(1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 311.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 102066615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).