tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H32N2O5 — CID 100980623

About tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100980623) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 100980623
• Molecular Formula: C22H32N2O5
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.23
• IUPAC Name: tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC1=CCON(Cc2ccccc2)[C@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O5/c1-21(2,3)29-20(25)24-17(15-27-22(24,4)5)19-18(26-6)12-13-28-23(19)14-16-10-8-7-9-11-16/h7-12,17,19H,13-15H2,1-6H3/t17-,19-/m0/s1
• InChIKey: UGVZUVUHDIKYMJ-HKUYNNGSSA-N
• XLogP: 3.70
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 100980623) is tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC1=CCON(Cc2ccccc2)[C@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is UGVZUVUHDIKYMJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)29-20(25)24-17(15-27-22(24,4)5)19-18(26-6)12-13-28-23(19)14-16-10-8-7-9-11-16/h7-12,17,19H,13-15H2,1-6H3/t17-,19-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100980623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).