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

C20H29NO7S — CID 10502598

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@H]([C@@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCCC[C@H]12
InChIInChI=1S/C20H29NO7S/c1-25-20(22)18-16-10-6-7-12-21(16)27-19(18)17(28-29(2,23)24)11-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,6-7,10-14H2,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyIOSXITRFGONYKJ-MKXGPGLRSA-N
MW427.52 g/mol
LogP1.90
Rot. Bonds9

About 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

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 (PubChem CID 10502598) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10502598
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@H]([C@@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCCC[C@H]12
InChIInChI=1S/C20H29NO7S/c1-25-20(22)18-16-10-6-7-12-21(16)27-19(18)17(28-29(2,23)24)11-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,6-7,10-14H2,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyIOSXITRFGONYKJ-MKXGPGLRSA-N
XLogP1.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.90
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-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate
CID 89128719
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-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10712772
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
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10807719
methyl (2R,3R,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 10812402
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10831642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H]([C@@H](CCOCc2ccccc2)OS(C)(=O)=O)ON2CCCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is IOSXITRFGONYKJ-MKXGPGLRSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-25-20(22)18-16-10-6-7-12-21(16)27-19(18)17(28-29(2,23)24)11-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,6-7,10-14H2,1-2H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.52 g/mol, XLogP of 1.90, 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-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 10502598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).