oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate

C28H41N3O7 — CID 91260744

About oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate

oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate (PubChem CID 91260744) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate
• PubChem CID: 91260744
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate
• SMILES: CCCCC(NC(=O)O[C@@H]1CN(C(=O)OCC2CCCO2)CC1(C)C)C(=O)C1ON1[C@H](C)c1ccccc1
• InChI: InChI=1S/C28H41N3O7/c1-5-6-14-22(24(32)25-31(38-25)19(2)20-11-8-7-9-12-20)29-26(33)37-23-16-30(18-28(23,3)4)27(34)36-17-21-13-10-15-35-21/h7-9,11-12,19,21-23,25H,5-6,10,13-18H2,1-4H3,(H,29,33)/t19-,21?,22?,23-,25?,31?/m1/s1
• InChIKey: BOYADAHBEOUZCN-XGZCIOALSA-N
• XLogP: 4.20
• TPSA: 109.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate?

The IUPAC name of oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate (CID 91260744) is oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate?

The canonical SMILES for oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate is CCCCC(NC(=O)O[C@@H]1CN(C(=O)OCC2CCCO2)CC1(C)C)C(=O)C1ON1[C@H](C)c1ccccc1.

What is the InChIKey of oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate?

The InChIKey is BOYADAHBEOUZCN-XGZCIOALSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-5-6-14-22(24(32)25-31(38-25)19(2)20-11-8-7-9-12-20)29-26(33)37-23-16-30(18-28(23,3)4)27(34)36-17-21-13-10-15-35-21/h7-9,11-12,19,21-23,25H,5-6,10,13-18H2,1-4H3,(H,29,33)/t19-,21?,22?,23-,25?,31?/m1/s1.

What are the key properties of oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate?

oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91260744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).