methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C21H34N2O9 — CID 52937399

IUPACmethyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](CC(O)CO)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O9/c1-19(2,3)32-18(28)23-14(11-30-20(23,4)5)15-21(16(26)29-6)8-7-12(9-13(25)10-24)22(21)17(27)31-15/h12-15,24-25H,7-11H2,1-6H3/t12-,13?,14+,15+,21-/m1/s1
InChIKeyPSFQJOUHVXELLM-BWHZHTHRSA-N
MW458.51 g/mol
LogP1.00
Rot. Bonds5

About methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 52937399) has the molecular formula C21H34N2O9 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID52937399
Molecular FormulaC21H34N2O9
Molecular Weight458.51 g/mol
Exact Mass458.23
IUPAC Namemethyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](CC(O)CO)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O9/c1-19(2,3)32-18(28)23-14(11-30-20(23,4)5)15-21(16(26)29-6)8-7-12(9-13(25)10-24)22(21)17(27)31-15/h12-15,24-25H,7-11H2,1-6H3/t12-,13?,14+,15+,21-/m1/s1
InChIKeyPSFQJOUHVXELLM-BWHZHTHRSA-N
XLogP1.00
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813499
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813139
methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937397
methyl (1S,5R,7aR)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937400
methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937401

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 52937399) is methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CC[C@H](CC(O)CO)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is PSFQJOUHVXELLM-BWHZHTHRSA-N. The full InChI is InChI=1S/C21H34N2O9/c1-19(2,3)32-18(28)23-14(11-30-20(23,4)5)15-21(16(26)29-6)8-7-12(9-13(25)10-24)22(21)17(27)31-15/h12-15,24-25H,7-11H2,1-6H3/t12-,13?,14+,15+,21-/m1/s1.
What are the key properties of methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 52937399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).