tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H35NO8 — CID 135001484

IUPACtert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO8/c1-7-29-20(27)18(26)17(25)19(30-13-15-11-9-8-10-12-15)16-14-31-23(5,6)24(16)21(28)32-22(2,3)4/h8-12,16-19,25-26H,7,13-14H2,1-6H3/t16-,17-,18-,19+/m1/s1
InChIKeyPBSCPYITZLEKQG-MKXGPGLRSA-N
MW453.53 g/mol
LogP2.23
Rot. Bonds8

About tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135001484) has the molecular formula C23H35NO8 and a molecular weight of 453.53 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135001484
Molecular FormulaC23H35NO8
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Nametert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO8/c1-7-29-20(27)18(26)17(25)19(30-13-15-11-9-8-10-12-15)16-14-31-23(5,6)24(16)21(28)32-22(2,3)4/h8-12,16-19,25-26H,7,13-14H2,1-6H3/t16-,17-,18-,19+/m1/s1
InChIKeyPBSCPYITZLEKQG-MKXGPGLRSA-N
XLogP2.23
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135001484) is tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PBSCPYITZLEKQG-MKXGPGLRSA-N. The full InChI is InChI=1S/C23H35NO8/c1-7-29-20(27)18(26)17(25)19(30-13-15-11-9-8-10-12-15)16-14-31-23(5,6)24(16)21(28)32-22(2,3)4/h8-12,16-19,25-26H,7,13-14H2,1-6H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 453.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135001484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).