tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate

C31H33NO5 — CID 59061299

IUPACtert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H33NO5/c1-31(2,3)37-28(33)20-26(18-23-14-16-25(17-15-23)24-12-8-5-9-13-24)29(34)32-27(21-36-30(32)35)19-22-10-6-4-7-11-22/h4-17,26-27H,18-21H2,1-3H3/t26-,27+/m0/s1
InChIKeyWJVIJAZMNWGCSC-RRPNLBNLSA-N
MW499.61 g/mol
LogP5.83
Rot. Bonds8

About tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate

tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate (PubChem CID 59061299) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
PubChem CID59061299
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Nametert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H33NO5/c1-31(2,3)37-28(33)20-26(18-23-14-16-25(17-15-23)24-12-8-5-9-13-24)29(34)32-27(21-36-30(32)35)19-22-10-6-4-7-11-22/h4-17,26-27H,18-21H2,1-3H3/t26-,27+/m0/s1
InChIKeyWJVIJAZMNWGCSC-RRPNLBNLSA-N
XLogP5.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 142061099
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The IUPAC name of tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate (CID 59061299) is tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate is CC(C)(C)OC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The InChIKey is WJVIJAZMNWGCSC-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H33NO5/c1-31(2,3)37-28(33)20-26(18-23-14-16-25(17-15-23)24-12-8-5-9-13-24)29(34)32-27(21-36-30(32)35)19-22-10-6-4-7-11-22/h4-17,26-27H,18-21H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate has a molecular weight of 499.61 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate is sourced from PubChem (CID 59061299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).