benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate

C26H33NO5 — CID 178002813

About benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate

benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 178002813) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 178002813
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
• SMILES: C[C@H](C(=O)OC(C)(C)C)c1ccc([C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C26H33NO5/c1-18(23(28)32-25(2,3)4)20-12-14-21(15-13-20)22-17-31-26(5,6)27(22)24(29)30-16-19-10-8-7-9-11-19/h7-15,18,22H,16-17H2,1-6H3/t18-,22+/m0/s1
• InChIKey: AJMIHZFCPXYSRF-PGRDOPGGSA-N
• XLogP: 5.58
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate (CID 178002813) is benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate is C[C@H](C(=O)OC(C)(C)C)c1ccc([C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is AJMIHZFCPXYSRF-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H33NO5/c1-18(23(28)32-25(2,3)4)20-12-14-21(15-13-20)22-17-31-26(5,6)27(22)24(29)30-16-19-10-8-7-9-11-19/h7-15,18,22H,16-17H2,1-6H3/t18-,22+/m0/s1.

What are the key properties of benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate?

benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 178002813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).