methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C19H27NO7S — CID 10787885

IUPACmethyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCC[C@H]12
InChIInChI=1S/C19H27NO7S/c1-24-19(21)17-15-9-6-11-20(15)26-18(17)16(27-28(2,22)23)10-12-25-13-14-7-4-3-5-8-14/h3-5,7-8,15-18H,6,9-13H2,1-2H3/t15-,16+,17-,18+/m1/s1
InChIKeyMALCJMAXMDOPAB-XDNAFOTISA-N
MW413.49 g/mol
LogP1.51
Rot. Bonds9

About methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 10787885) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID10787885
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Namemethyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCC[C@H]12
InChIInChI=1S/C19H27NO7S/c1-24-19(21)17-15-9-6-11-20(15)26-18(17)16(27-28(2,22)23)10-12-25-13-14-7-4-3-5-8-14/h3-5,7-8,15-18H,6,9-13H2,1-2H3/t15-,16+,17-,18+/m1/s1
InChIKeyMALCJMAXMDOPAB-XDNAFOTISA-N
XLogP1.51
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 10334352
methyl (2R,3R,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10502598
methyl (2S,3S,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10525786
methyl (2S,3S,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550419
methyl (2S,3S,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550420
methyl (2S,3S,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10597837
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 10787885) is methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)[C@H]1[C@H]([C@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCC[C@H]12.
What is the InChIKey of methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is MALCJMAXMDOPAB-XDNAFOTISA-N. The full InChI is InChI=1S/C19H27NO7S/c1-24-19(21)17-15-9-6-11-20(15)26-18(17)16(27-28(2,22)23)10-12-25-13-14-7-4-3-5-8-14/h3-5,7-8,15-18H,6,9-13H2,1-2H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 10787885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).