methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

C25H25NO8 — CID 10389850

IUPACmethyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)CCN2C(=O)[C@H]1OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyJXPIBNWRJNJPNQ-XKRYSZRTSA-N
MW467.47 g/mol
LogP1.92
Rot. Bonds7

About methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 10389850) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID10389850
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Namemethyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)CCN2C(=O)[C@H]1OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyJXPIBNWRJNJPNQ-XKRYSZRTSA-N
XLogP1.92
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,3aS,4R)-4-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 395300
Methyl 7-(benzoyloxy)-2-hydroxy-3-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 496831
methyl (1R,2S,7R,8S)-7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 395299
Methyl 4-(benzoyloxy)-2-((methoxy(phenyl)acetyl)oxy)hexahydropyrrolo[1,2-b]isoxazole-3-carboxylate
CID 496832
[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate
CID 44603675
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate
CID 16724937
methyl 3-(R)-n-butyl-3-[2-(S)-tert-butoxycarbonylpyrrolidin-1-ylcarbonyl)-2-(R)-benzoyloxypropionate
CID 59908563
6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid
CID 66754633
[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 69476460
[(3S,4S,5S)-4-benzoyloxy-5-(ethylcarbamoyl)-2-methyloxolan-3-yl] benzoate
CID 71016351
1-(1,3-Dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate
CID 118895001

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 10389850) is methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is COC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)CCN2C(=O)[C@H]1OC(=O)[C@@H](OC)c1ccccc1.
What is the InChIKey of methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is JXPIBNWRJNJPNQ-XKRYSZRTSA-N. The full InChI is InChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 10389850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).