tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate

C30H28N2O6 — CID 177474380

IUPACtert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](Cc2ccccc2)(C[C@@H]2OC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C30H28N2O6/c1-29(2,3)38-28(36)32-23-17-11-10-16-22(23)30(26(32)34,18-20-12-6-4-7-13-20)19-24-25(33)31(27(35)37-24)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3/t24-,30+/m0/s1
InChIKeyNXEAREFQFOBTMF-QABMSTFYSA-N
MW512.56 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate (PubChem CID 177474380) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
PubChem CID177474380
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Nametert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](Cc2ccccc2)(C[C@@H]2OC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C30H28N2O6/c1-29(2,3)38-28(36)32-23-17-11-10-16-22(23)30(26(32)34,18-20-12-6-4-7-13-20)19-24-25(33)31(27(35)37-24)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3/t24-,30+/m0/s1
InChIKeyNXEAREFQFOBTMF-QABMSTFYSA-N
XLogP5.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate (CID 177474380) is tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](Cc2ccccc2)(C[C@@H]2OC(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate?
The InChIKey is NXEAREFQFOBTMF-QABMSTFYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-29(2,3)38-28(36)32-23-17-11-10-16-22(23)30(26(32)34,18-20-12-6-4-7-13-20)19-24-25(33)31(27(35)37-24)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3/t24-,30+/m0/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate?
tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 177474380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).