4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate

C17H19NO5 — CID 11461270

IUPAC4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)O[C@@H]1CCN2O[C@@H](c3ccccc3)C[C@H]12
InChIInChI=1S/C17H19NO5/c1-21-16(19)7-8-17(20)22-14-9-10-18-13(14)11-15(23-18)12-5-3-2-4-6-12/h2-8,13-15H,9-11H2,1H3/b8-7-/t13-,14-,15-/m1/s1
InChIKeyYMUSNESUDDFVPX-MLQDSIPVSA-N
MW317.34 g/mol
LogP1.78
Rot. Bonds4

About 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate

4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 11461270) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID11461270
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)O[C@@H]1CCN2O[C@@H](c3ccccc3)C[C@H]12
InChIInChI=1S/C17H19NO5/c1-21-16(19)7-8-17(20)22-14-9-10-18-13(14)11-15(23-18)12-5-3-2-4-6-12/h2-8,13-15H,9-11H2,1H3/b8-7-/t13-,14-,15-/m1/s1
InChIKeyYMUSNESUDDFVPX-MLQDSIPVSA-N
XLogP1.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate with MolForge

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Related Compounds

tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate
CID 11314020
ethyl 4-[[(2S,4R)-4-methylsulfonyloxy-3-(oxomethylidene)-1-phenylmethoxypyrrolidin-2-yl]methoxy]but-2-enoate
CID 173394656
[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate
CID 176748118
[(2R,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate
CID 176748157
[(3aR,4S)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 10960848
[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 11079987
[(1S,5R,6R,7R,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 11101548
tert-butyl (3R,5R)-3-[(Z)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate
CID 11473484
methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate
CID 11781282
[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 11784484
[(3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] (E)-5-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 12038074
(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429872

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate (CID 11461270) is 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)O[C@@H]1CCN2O[C@@H](c3ccccc3)C[C@H]12.
What is the InChIKey of 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is YMUSNESUDDFVPX-MLQDSIPVSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-16(19)7-8-17(20)22-14-9-10-18-13(14)11-15(23-18)12-5-3-2-4-6-12/h2-8,13-15H,9-11H2,1H3/b8-7-/t13-,14-,15-/m1/s1.
What are the key properties of 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 317.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 11461270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).