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

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

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
2-[3-[(4-Methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 3122021
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
(4R)-3-[6-(3-methylphenyl)hexanoyl]-4-(2-oxopropyl)-1,3-oxazolidin-2-one
CID 132155627
(4R)-3-[6-(4-methylphenyl)hexanoyl]-4-(2-oxopropyl)-1,3-oxazolidin-2-one
CID 132155628
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
CID 11474746
[(4R,5S)-3-butyl-4-(cyclohexylmethyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413268
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413292
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413293
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306

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).