ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

C27H41NO7 — CID 134998843

IUPACditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H41NO7/c1-25(2,3)32-21(29)17-20-22(23(30)33-26(4,5)6)19(16-15-18-13-11-10-12-14-18)28(35-20)24(31)34-27(7,8)9/h10-14,19-20,22H,15-17H2,1-9H3/t19-,20+,22-/m1/s1
InChIKeyVECOQZUFQVZIEE-RZUBCFFCSA-N
MW491.63 g/mol
LogP5.23
Rot. Bonds6

About ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134998843) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134998843
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Nameditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H41NO7/c1-25(2,3)32-21(29)17-20-22(23(30)33-26(4,5)6)19(16-15-18-13-11-10-12-14-18)28(35-20)24(31)34-27(7,8)9/h10-14,19-20,22H,15-17H2,1-9H3/t19-,20+,22-/m1/s1
InChIKeyVECOQZUFQVZIEE-RZUBCFFCSA-N
XLogP5.23
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate 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 ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (CID 134998843) is ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is CC(C)(C)OC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is VECOQZUFQVZIEE-RZUBCFFCSA-N. The full InChI is InChI=1S/C27H41NO7/c1-25(2,3)32-21(29)17-20-22(23(30)33-26(4,5)6)19(16-15-18-13-11-10-12-14-18)28(35-20)24(31)34-27(7,8)9/h10-14,19-20,22H,15-17H2,1-9H3/t19-,20+,22-/m1/s1.
What are the key properties of ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R,4R,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134998843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).