benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C35H41N3O6 — CID 101170009

IUPACbenzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCn1cc(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H41N3O6/c1-34(2)37(32(39)41-22-26-12-8-6-9-13-26)30(24-43-34)18-16-28-20-36(5)21-29(28)17-19-31-25-44-35(3,4)38(31)33(40)42-23-27-14-10-7-11-15-27/h6-21,30-31H,22-25H2,1-5H3/b18-16+,19-17+/t30-,31-/m1/s1
InChIKeyNKAJDGNSPFOVJP-DJNLLYKYSA-N
MW599.73 g/mol
LogP6.60
Rot. Bonds8

About benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101170009) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101170009
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Namebenzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCn1cc(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H41N3O6/c1-34(2)37(32(39)41-22-26-12-8-6-9-13-26)30(24-43-34)18-16-28-20-36(5)21-29(28)17-19-31-25-44-35(3,4)38(31)33(40)42-23-27-14-10-7-11-15-27/h6-21,30-31H,22-25H2,1-5H3/b18-16+,19-17+/t30-,31-/m1/s1
InChIKeyNKAJDGNSPFOVJP-DJNLLYKYSA-N
XLogP6.60
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097
benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 176639056
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 122231297
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101170009) is benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cn1cc(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c(/C=C/[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NKAJDGNSPFOVJP-DJNLLYKYSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-34(2)37(32(39)41-22-26-12-8-6-9-13-26)30(24-43-34)18-16-28-20-36(5)21-29(28)17-19-31-25-44-35(3,4)38(31)33(40)42-23-27-14-10-7-11-15-27/h6-21,30-31H,22-25H2,1-5H3/b18-16+,19-17+/t30-,31-/m1/s1.
What are the key properties of benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 599.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101170009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).