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

C20H29NO7S — CID 10550420

IUPACmethyl (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
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-YDZRNGNQSA-N
MW427.52 g/mol
LogP1.90
Rot. Bonds9

About 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

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 (PubChem CID 10550420) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10550420
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Namemethyl (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
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-YDZRNGNQSA-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 (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 with MolForge

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Related Compounds

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CID 121009270
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CID 160561579
benzyl (3S)-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1S)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
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3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 (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?
The InChIKey is IOSXITRFGONYKJ-YDZRNGNQSA-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 (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?
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 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 (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 is sourced from PubChem (CID 10550420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).