dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

C32H36N2O9 — CID 130410605

IUPACdimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@@H](Cc2ccccc2)C2OCCN2C(=O)OC(C)(C)C)c(C(=O)OC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C32H36N2O9/c1-32(2,3)43-31(38)33-16-17-41-28(33)24(18-21-12-8-6-9-13-21)34-19-23(29(36)39-4)26(35)27(25(34)30(37)40-5)42-20-22-14-10-7-11-15-22/h6-15,19,24,28H,16-18,20H2,1-5H3/t24-,28?/m0/s1
InChIKeyTZLWSJZDKZCBCA-ZZDYIDRTSA-N
MW592.65 g/mol
LogP4.38
Rot. Bonds9

About dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate (PubChem CID 130410605) has the molecular formula C32H36N2O9 and a molecular weight of 592.65 g/mol. Its IUPAC name is dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
PubChem CID130410605
Molecular FormulaC32H36N2O9
Molecular Weight592.65 g/mol
Exact Mass592.24
IUPAC Namedimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@@H](Cc2ccccc2)C2OCCN2C(=O)OC(C)(C)C)c(C(=O)OC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C32H36N2O9/c1-32(2,3)43-31(38)33-16-17-41-28(33)24(18-21-12-8-6-9-13-21)34-19-23(29(36)39-4)26(35)27(25(34)30(37)40-5)42-20-22-14-10-7-11-15-22/h6-15,19,24,28H,16-18,20H2,1-5H3/t24-,28?/m0/s1
InChIKeyTZLWSJZDKZCBCA-ZZDYIDRTSA-N
XLogP4.38
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate with MolForge

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Related Compounds

1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
tert-butyl 2-[(1S)-1-amino-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 58067181
tert-butyl 2-[1-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 88872329
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 146505575
diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 121430552
methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 58277229
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate (CID 130410605) is dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate is COC(=O)c1cn([C@@H](Cc2ccccc2)C2OCCN2C(=O)OC(C)(C)C)c(C(=O)OC)c(OCc2ccccc2)c1=O.
What is the InChIKey of dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?
The InChIKey is TZLWSJZDKZCBCA-ZZDYIDRTSA-N. The full InChI is InChI=1S/C32H36N2O9/c1-32(2,3)43-31(38)33-16-17-41-28(33)24(18-21-12-8-6-9-13-21)34-19-23(29(36)39-4)26(35)27(25(34)30(37)40-5)42-20-22-14-10-7-11-15-22/h6-15,19,24,28H,16-18,20H2,1-5H3/t24-,28?/m0/s1.
What are the key properties of dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate?
dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate has a molecular weight of 592.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-2-yl]-2-phenylethyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate is sourced from PubChem (CID 130410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).