tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate

C27H37NO5 — CID 66705883

About tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 66705883) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 66705883
• Molecular Formula: C27H37NO5
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.27
• IUPAC Name: tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC[C@@H](C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)Oc1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C27H37NO5/c1-7-22(16-21-19-31-27(5,6)28(21)25(29)33-26(2,3)4)32-24-15-11-14-23(17-24)30-18-20-12-9-8-10-13-20/h8-15,17,21-22H,7,16,18-19H2,1-6H3/t21-,22-/m0/s1
• InChIKey: GUAFQDQWOVQOGO-VXKWHMMOSA-N
• XLogP: 6.19
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate (CID 66705883) is tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate is CC[C@@H](C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)Oc1cccc(OCc2ccccc2)c1.

What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is GUAFQDQWOVQOGO-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H37NO5/c1-7-22(16-21-19-31-27(5,6)28(21)25(29)33-26(2,3)4)32-24-15-11-14-23(17-24)30-18-20-12-9-8-10-13-20/h8-15,17,21-22H,7,16,18-19H2,1-6H3/t21-,22-/m0/s1.

What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66705883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).