[1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate

C29H30N2O6 — CID 142657362

About [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate

[1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate (PubChem CID 142657362) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate.

Molecular Properties

• Compound Name: [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate
• PubChem CID: 142657362
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate
• SMILES: CC(=O)OC(c1cccc(CN2CCOC2=O)c1)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30N2O6/c1-21(32)37-27(25-14-8-13-24(17-25)19-31-15-16-35-29(31)34)26(18-22-9-4-2-5-10-22)30-28(33)36-20-23-11-6-3-7-12-23/h2-14,17,26-27H,15-16,18-20H2,1H3,(H,30,33)
• InChIKey: TWUWMUZWBDDKGC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate?

The IUPAC name of [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate (CID 142657362) is [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate.

What is the SMILES notation for [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate?

The canonical SMILES for [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate is CC(=O)OC(c1cccc(CN2CCOC2=O)c1)C(Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate?

The InChIKey is TWUWMUZWBDDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-21(32)37-27(25-14-8-13-24(17-25)19-31-15-16-35-29(31)34)26(18-22-9-4-2-5-10-22)30-28(33)36-20-23-11-6-3-7-12-23/h2-14,17,26-27H,15-16,18-20H2,1H3,(H,30,33).

What are the key properties of [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate?

[1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate has a molecular weight of 502.57 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate is sourced from PubChem (CID 142657362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).