tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

C26H30F3N3O6 — CID 143621903

About tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 143621903) has the molecular formula C26H30F3N3O6 and a molecular weight of 537.54 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 143621903
• Molecular Formula: C26H30F3N3O6
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.21
• IUPAC Name: tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](C(=O)NNC(=O)c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)COC1(C)C
• InChI: InChI=1S/C26H30F3N3O6/c1-24(2,3)38-23(35)32-19(15-37-25(32,4)5)22(34)31-30-21(33)17-11-12-20(18(13-17)26(27,28)29)36-14-16-9-7-6-8-10-16/h6-13,19H,14-15H2,1-5H3,(H,30,33)(H,31,34)/t19-/m0/s1
• InChIKey: GUBXNYLMKMSOJN-IBGZPJMESA-N
• XLogP: 4.42
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 143621903) is tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)NNC(=O)c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)COC1(C)C.

What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is GUBXNYLMKMSOJN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30F3N3O6/c1-24(2,3)38-23(35)32-19(15-37-25(32,4)5)22(34)31-30-21(33)17-11-12-20(18(13-17)26(27,28)29)36-14-16-9-7-6-8-10-16/h6-13,19H,14-15H2,1-5H3,(H,30,33)(H,31,34)/t19-/m0/s1.

What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 537.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143621903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).