tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H32N2O6 — CID 11567970

IUPACtert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-20(26)24-17(14-28-22(24,4)5)16-12-18(19(25)27-6)30-23(16)13-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyJQFOZWJIQDEDRE-BZSNNMDCSA-N
MW420.51 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11567970) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11567970
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-20(26)24-17(14-28-22(24,4)5)16-12-18(19(25)27-6)30-23(16)13-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyJQFOZWJIQDEDRE-BZSNNMDCSA-N
XLogP3.11
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11567970) is tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H]1C[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N(Cc2ccccc2)O1.
What is the InChIKey of tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JQFOZWJIQDEDRE-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-21(2,3)29-20(26)24-17(14-28-22(24,4)5)16-12-18(19(25)27-6)30-23(16)13-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11567970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).