(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one

C21H31NO3Si — CID 146162340

IUPAC(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one
SMILESC=C/C(C)=C(/O[Si](C)(C)C(C)(C)C)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO3Si/c1-8-16(2)19(25-26(6,7)21(3,4)5)22-18(15-24-20(22)23)14-17-12-10-9-11-13-17/h8-13,18H,1,14-15H2,2-7H3/b19-16+/t18-/m1/s1
InChIKeyLDAUNFGJLKHFDP-CQGUWYRNSA-N
MW373.57 g/mol
LogP5.49
Rot. Bonds6

About (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one (PubChem CID 146162340) has the molecular formula C21H31NO3Si and a molecular weight of 373.57 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one
PubChem CID146162340
Molecular FormulaC21H31NO3Si
Molecular Weight373.57 g/mol
Exact Mass373.21
IUPAC Name(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one
SMILESC=C/C(C)=C(/O[Si](C)(C)C(C)(C)C)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO3Si/c1-8-16(2)19(25-26(6,7)21(3,4)5)22-18(15-24-20(22)23)14-17-12-10-9-11-13-17/h8-13,18H,1,14-15H2,2-7H3/b19-16+/t18-/m1/s1
InChIKeyLDAUNFGJLKHFDP-CQGUWYRNSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one (CID 146162340) is (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one is C=C/C(C)=C(/O[Si](C)(C)C(C)(C)C)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one?
The InChIKey is LDAUNFGJLKHFDP-CQGUWYRNSA-N. The full InChI is InChI=1S/C21H31NO3Si/c1-8-16(2)19(25-26(6,7)21(3,4)5)22-18(15-24-20(22)23)14-17-12-10-9-11-13-17/h8-13,18H,1,14-15H2,2-7H3/b19-16+/t18-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one has a molecular weight of 373.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(1E)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbuta-1,3-dienyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146162340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).