(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H30BrNO4SSi — CID 70021839

IUPAC(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CBr)cc3)S[C@H]12
InChIInChI=1S/C22H30BrNO4SSi/c1-7-15(28-30(5,6)22(2,3)4)16-19(25)24-17(21(26)27)18(29-20(16)24)14-10-8-13(12-23)9-11-14/h8-11,15-16,20H,7,12H2,1-6H3,(H,26,27)/t15-,16+,20+/m0/s1
InChIKeyPMNRZRAFECHPHA-RZQQEMMASA-N
MW512.54 g/mol
LogP5.67
Rot. Bonds7

About (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70021839) has the molecular formula C22H30BrNO4SSi and a molecular weight of 512.54 g/mol. Its IUPAC name is (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70021839
Molecular FormulaC22H30BrNO4SSi
Molecular Weight512.54 g/mol
Exact Mass511.08
IUPAC Name(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CBr)cc3)S[C@H]12
InChIInChI=1S/C22H30BrNO4SSi/c1-7-15(28-30(5,6)22(2,3)4)16-19(25)24-17(21(26)27)18(29-20(16)24)14-10-8-13(12-23)9-11-14/h8-11,15-16,20H,7,12H2,1-6H3,(H,26,27)/t15-,16+,20+/m0/s1
InChIKeyPMNRZRAFECHPHA-RZQQEMMASA-N
XLogP5.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.67
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 (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70021839) is (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CBr)cc3)S[C@H]12.
What is the InChIKey of (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PMNRZRAFECHPHA-RZQQEMMASA-N. The full InChI is InChI=1S/C22H30BrNO4SSi/c1-7-15(28-30(5,6)22(2,3)4)16-19(25)24-17(21(26)27)18(29-20(16)24)14-10-8-13(12-23)9-11-14/h8-11,15-16,20H,7,12H2,1-6H3,(H,26,27)/t15-,16+,20+/m0/s1.
What are the key properties of (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 512.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70021839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).