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

C18H23NO5 — CID 15350322

IUPACmethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)CCOCc2ccccc2)ON2CCC[C@H]12
InChIInChI=1S/C18H23NO5/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/h2-4,6-7,14,16-17H,5,8-12H2,1H3/t14-,16+,17-/m1/s1
InChIKeyBRTSNCUCEQJKJJ-HYVNUMGLSA-N
MW333.38 g/mol
LogP1.73
Rot. Bonds7

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

methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 15350322) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID15350322
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)CCOCc2ccccc2)ON2CCC[C@H]12
InChIInChI=1S/C18H23NO5/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/h2-4,6-7,14,16-17H,5,8-12H2,1H3/t14-,16+,17-/m1/s1
InChIKeyBRTSNCUCEQJKJJ-HYVNUMGLSA-N
XLogP1.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,5R,6S,8S)-5-methyl-1-oxo-6-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 102364695
(2S,3S,3aR,4S)-ethyl 4-(benzyloxy)-2-((E)-carbamoyldiazenyl)-2-methylhexahydropyrrolo[1,2-b]isoxazole-3-carboxylate
CID 139191786
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
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 (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]-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
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 15350322) is methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-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-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)[C@@H]1[C@@H](C(=O)CCOCc2ccccc2)ON2CCC[C@H]12.
What is the InChIKey of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is BRTSNCUCEQJKJJ-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H23NO5/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/h2-4,6-7,14,16-17H,5,8-12H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 15350322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).