N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide

C14H15BrN2O3S — CID 54406204

IUPACN-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1C(=O)N2C[C@H](CBr)S[C@@H]12
InChIInChI=1S/C14H15BrN2O3S/c15-6-10-7-17-13(19)12(14(17)21-10)16-11(18)8-20-9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2,(H,16,18)/t10-,12?,14-/m0/s1
InChIKeyVQVZIWRDDJOXKW-QHSVJNGKSA-N
MW371.26 g/mol
LogP1.23
Rot. Bonds5

About N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide

N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide (PubChem CID 54406204) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide
PubChem CID54406204
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC NameN-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1C(=O)N2C[C@H](CBr)S[C@@H]12
InChIInChI=1S/C14H15BrN2O3S/c15-6-10-7-17-13(19)12(14(17)21-10)16-11(18)8-20-9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2,(H,16,18)/t10-,12?,14-/m0/s1
InChIKeyVQVZIWRDDJOXKW-QHSVJNGKSA-N
XLogP1.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide (CID 54406204) is N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC1C(=O)N2C[C@H](CBr)S[C@@H]12.
What is the InChIKey of N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide?
The InChIKey is VQVZIWRDDJOXKW-QHSVJNGKSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c15-6-10-7-17-13(19)12(14(17)21-10)16-11(18)8-20-9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2,(H,16,18)/t10-,12?,14-/m0/s1.
What are the key properties of N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide?
N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide has a molecular weight of 371.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 54406204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).