1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C30H44N2O8 — CID 24813701

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2CO[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O8/c1-19(2)17-21-15-16-30(25(34)37-9,32(21)27(36)40-29(6,7)8)23(33)22-18-38-24(20-13-11-10-12-14-20)31(22)26(35)39-28(3,4)5/h10-14,17,21-24,33H,15-16,18H2,1-9H3/t21-,22+,23+,24+,30-/m1/s1
InChIKeyBSOHAWXEXXCTBD-JENMSBQGSA-N
MW560.69 g/mol
LogP4.96
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 24813701) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID24813701
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2CO[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O8/c1-19(2)17-21-15-16-30(25(34)37-9,32(21)27(36)40-29(6,7)8)23(33)22-18-38-24(20-13-11-10-12-14-20)31(22)26(35)39-28(3,4)5/h10-14,17,21-24,33H,15-16,18H2,1-9H3/t21-,22+,23+,24+,30-/m1/s1
InChIKeyBSOHAWXEXXCTBD-JENMSBQGSA-N
XLogP4.96
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (4R,5R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223735
tert-butyl (4S,5S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223736
(2S,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 141700810
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792
1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate
CID 135012795
methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135039798
tert-butyl (4S,5R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223734
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54416137
(+/-)-(2S,3R,5R)-1-Benzyl-2-vinyl-3-(N-methyl-N-benzyloxycarbonylamino)-pyrrolidine-5-carboxylic Acid t-Butyl Ester
CID 57004878
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 58566138
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 58566226
tert-butyl (2R,4R)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
CID 69873944

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 24813701) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2CO[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is BSOHAWXEXXCTBD-JENMSBQGSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-19(2)17-21-15-16-30(25(34)37-9,32(21)27(36)40-29(6,7)8)23(33)22-18-38-24(20-13-11-10-12-14-20)31(22)26(35)39-28(3,4)5/h10-14,17,21-24,33H,15-16,18H2,1-9H3/t21-,22+,23+,24+,30-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).