tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide

C24H35I2NO5 — CID 139037138

IUPACtert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide
SMILESC[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C24H35INO5.HI/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4;/h7-11,14,16-21,27H,12-13H2,1-6H3;1H/q+1;/p-1/t14-,16+,17-,18+,19-,20-,21+,26+;/m1./s1
InChIKeyXTDBWNYHPBEMJT-DQZZXPHISA-M
MW671.35 g/mol
LogP0.75
Rot. Bonds4

About tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide

tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide (PubChem CID 139037138) has the molecular formula C24H35I2NO5 and a molecular weight of 671.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide
PubChem CID139037138
Molecular FormulaC24H35I2NO5
Molecular Weight671.35 g/mol
Exact Mass671.06
IUPAC Nametert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide
SMILESC[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C24H35INO5.HI/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4;/h7-11,14,16-21,27H,12-13H2,1-6H3;1H/q+1;/p-1/t14-,16+,17-,18+,19-,20-,21+,26+;/m1./s1
InChIKeyXTDBWNYHPBEMJT-DQZZXPHISA-M
XLogP0.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide with MolForge

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Related Compounds

tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]acetate
CID 135013852
4-benzyl-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 67341630
tert-butyl 2-[(3aR,4R,6S,6aS)-4-(acetyloxymethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113508
tert-butyl 2-[(3aR,4S,6S,6aS)-4-(acetyloxymethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113509
(3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-4-[(1R)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697445
[(3aR,5S,6R,6aS)-6-hydroxy-2-oxo-4-[(1R)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697543
tert-butyl (2R)-2-[(3aS,4S,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate
CID 101796470
tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate
CID 139037139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide?
The IUPAC name of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide (CID 139037138) is tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide.
What is the SMILES notation for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide?
The canonical SMILES for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide is C[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C.[I-].
What is the InChIKey of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide?
The InChIKey is XTDBWNYHPBEMJT-DQZZXPHISA-M. The full InChI is InChI=1S/C24H35INO5.HI/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4;/h7-11,14,16-21,27H,12-13H2,1-6H3;1H/q+1;/p-1/t14-,16+,17-,18+,19-,20-,21+,26+;/m1./s1.
What are the key properties of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide?
tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide has a molecular weight of 671.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide is sourced from PubChem (CID 139037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).