methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

C19H27NO5 — CID 15350339

IUPACmethyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16-,17+,18-/m1/s1
InChIKeyAGPUIIJIDNCIET-ZJPYXAASSA-N
MW349.43 g/mol
LogP1.91
Rot. Bonds7

About methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 15350339) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID15350339
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16-,17+,18-/m1/s1
InChIKeyAGPUIIJIDNCIET-ZJPYXAASSA-N
XLogP1.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Castanospermine, 6-O-(3-methylbenzoyl)-
CID 451524
benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867278
benzyl 2-[(2S,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867308
benzyl 2-[(3aR,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867310
methyl (3S,3aS,5R,6S,7R,7aS)-5,6-dihydroxy-1-methyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole-3-carboxylate;hydrate
CID 139037290
methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 10882567
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 15939288
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
CID 15139203
[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
CID 67865771

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 15350339) is methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is COC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1[C@H](O)CCOCc1ccccc1.
What is the InChIKey of methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is AGPUIIJIDNCIET-ZJPYXAASSA-N. The full InChI is InChI=1S/C19H27NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 15350339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).