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

C18H25NO5 — CID 10711839

IUPACmethyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-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](O)CCOCc2ccccc2)ON2CCC[C@H]12
InChIInChI=1S/C18H25NO5/c1-22-18(21)16-14-8-5-10-19(14)24-17(16)15(20)9-11-23-12-13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyVZOCUPRDGXVKAQ-LTIDMASMSA-N
MW335.40 g/mol
LogP1.52
Rot. Bonds7

About 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

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 (PubChem CID 10711839) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID10711839
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-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](O)CCOCc2ccccc2)ON2CCC[C@H]12
InChIInChI=1S/C18H25NO5/c1-22-18(21)16-14-8-5-10-19(14)24-17(16)15(20)9-11-23-12-13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyVZOCUPRDGXVKAQ-LTIDMASMSA-N
XLogP1.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 140146005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H]([C@@H](O)CCOCc2ccccc2)ON2CCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is VZOCUPRDGXVKAQ-LTIDMASMSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-18(21)16-14-8-5-10-19(14)24-17(16)15(20)9-11-23-12-13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 335.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10711839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).