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'}

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Related Compounds

N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
4-oxo-3-[(2-phenoxyacetyl)amino]piperidine-1-carboxylic acid
CID 123275165
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
(6R,7R)-3-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70560009

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).