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

C16H25ClN2O5S — CID 70469676

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

chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70469676) has the molecular formula C16H25ClN2O5S and a molecular weight of 392.91 g/mol. Its IUPAC name is chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70469676
• Molecular Formula: C16H25ClN2O5S
• Molecular Weight: 392.91 g/mol
• Exact Mass: 392.12
• IUPAC Name: chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN(CC)CC(=O)OC[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCl
• InChI: InChI=1S/C16H25ClN2O5S/c1-5-18(6-2)7-11(20)23-8-10-13(21)19-12(15(22)24-9-17)16(3,4)25-14(10)19/h10,12,14H,5-9H2,1-4H3/t10-,12-,14+/m0/s1
• InChIKey: HDSJZXDVUFCMGV-VHRBIJSZSA-N
• XLogP: 1.29
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.91
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70469676) is chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN(CC)CC(=O)OC[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCl.

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

The InChIKey is HDSJZXDVUFCMGV-VHRBIJSZSA-N. The full InChI is InChI=1S/C16H25ClN2O5S/c1-5-18(6-2)7-11(20)23-8-10-13(21)19-12(15(22)24-9-17)16(3,4)25-14(10)19/h10,12,14H,5-9H2,1-4H3/t10-,12-,14+/m0/s1.

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

chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 392.91 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).