tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate

C25H29NO5 — CID 54111956

IUPACtert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-22(27)16-20(14-18-10-6-4-7-11-18)23(28)26-21(17-30-24(26)29)15-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20?,21-/m0/s1
InChIKeyNHSXZEUKGXCMGA-LBAQZLPGSA-N
MW423.51 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate

tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate (PubChem CID 54111956) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
PubChem CID54111956
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-22(27)16-20(14-18-10-6-4-7-11-18)23(28)26-21(17-30-24(26)29)15-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20?,21-/m0/s1
InChIKeyNHSXZEUKGXCMGA-LBAQZLPGSA-N
XLogP4.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate (CID 54111956) is tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate is CC(C)(C)OC(=O)CC(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The InChIKey is NHSXZEUKGXCMGA-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)31-22(27)16-20(14-18-10-6-4-7-11-18)23(28)26-21(17-30-24(26)29)15-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate?
tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate has a molecular weight of 423.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate is sourced from PubChem (CID 54111956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).