(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H32BrNO5Si — CID 139631663

IUPAC(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC1(C(=O)O)C(Br)[C@@H](C)[C@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N21
InChIInChI=1S/C18H32BrNO5Si/c1-9-24-18(16(22)23)14(19)10(2)13-12(15(21)20(13)18)11(3)25-26(7,8)17(4,5)6/h10-14H,9H2,1-8H3,(H,22,23)/t10-,11+,12+,13-,14?,18?/m0/s1
InChIKeyACNNMRUBMJFIJB-DOFHUEEBSA-N
MW450.45 g/mol
LogP3.45
Rot. Bonds6

About (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 139631663) has the molecular formula C18H32BrNO5Si and a molecular weight of 450.45 g/mol. Its IUPAC name is (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID139631663
Molecular FormulaC18H32BrNO5Si
Molecular Weight450.45 g/mol
Exact Mass449.12
IUPAC Name(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC1(C(=O)O)C(Br)[C@@H](C)[C@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N21
InChIInChI=1S/C18H32BrNO5Si/c1-9-24-18(16(22)23)14(19)10(2)13-12(15(21)20(13)18)11(3)25-26(7,8)17(4,5)6/h10-14H,9H2,1-8H3,(H,22,23)/t10-,11+,12+,13-,14?,18?/m0/s1
InChIKeyACNNMRUBMJFIJB-DOFHUEEBSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 139631663) is (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC1(C(=O)O)C(Br)[C@@H](C)[C@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N21.
What is the InChIKey of (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ACNNMRUBMJFIJB-DOFHUEEBSA-N. The full InChI is InChI=1S/C18H32BrNO5Si/c1-9-24-18(16(22)23)14(19)10(2)13-12(15(21)20(13)18)11(3)25-26(7,8)17(4,5)6/h10-14H,9H2,1-8H3,(H,22,23)/t10-,11+,12+,13-,14?,18?/m0/s1.
What are the key properties of (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 139631663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).