chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H19ClN2O4S — CID 13277548

About chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 13277548) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 13277548
• Molecular Formula: C17H19ClN2O4S
• Molecular Weight: 382.87 g/mol
• Exact Mass: 382.08
• IUPAC Name: chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCl
• InChI: InChI=1S/C17H19ClN2O4S/c1-17(2)13(16(23)24-9-18)20-14(22)12(15(20)25-17)19-11(21)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,19,21)/t12?,13-,15+/m0/s1
• InChIKey: LJFXVOGTCDLZDG-RGPPAHDHSA-N
• XLogP: 1.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.87
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 13277548) is chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCl.

What is the InChIKey of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is LJFXVOGTCDLZDG-RGPPAHDHSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-17(2)13(16(23)24-9-18)20-14(22)12(15(20)25-17)19-11(21)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,19,21)/t12?,13-,15+/m0/s1.

What are the key properties of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 13277548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).