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

C29H39INO4+ — CID 135013852

IUPACtert-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
SMILESC[C@H](c1ccccc1)[N+]1(Cc2ccccc2)[C@H](CI)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H39INO4/c1-20(22-15-11-8-12-16-22)31(19-21-13-9-7-10-14-21)23(17-25(32)33-28(2,3)4)26-27(24(31)18-30)35-29(5,6)34-26/h7-16,20,23-24,26-27H,17-19H2,1-6H3/q+1/t20-,23+,24-,26+,27-,31?/m1/s1
InChIKeyPRRYQDIMJVGZGQ-SFHQPXBASA-N
MW592.54 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 135013852) has the molecular formula C29H39INO4+ and a molecular weight of 592.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135013852
Molecular FormulaC29H39INO4+
Molecular Weight592.54 g/mol
Exact Mass592.19
IUPAC Nametert-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
SMILESC[C@H](c1ccccc1)[N+]1(Cc2ccccc2)[C@H](CI)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H39INO4/c1-20(22-15-11-8-12-16-22)31(19-21-13-9-7-10-14-21)23(17-25(32)33-28(2,3)4)26-27(24(31)18-30)35-29(5,6)34-26/h7-16,20,23-24,26-27H,17-19H2,1-6H3/q+1/t20-,23+,24-,26+,27-,31?/m1/s1
InChIKeyPRRYQDIMJVGZGQ-SFHQPXBASA-N
XLogP6.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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 with MolForge

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Related Compounds

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
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
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25216386
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
[(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 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134997109
1-[(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]-3,3-dimethylbutan-2-one
CID 135013853
(2R)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 135017293
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1ccccc1)[N+]1(Cc2ccccc2)[C@H](CI)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is PRRYQDIMJVGZGQ-SFHQPXBASA-N. The full InChI is InChI=1S/C29H39INO4/c1-20(22-15-11-8-12-16-22)31(19-21-13-9-7-10-14-21)23(17-25(32)33-28(2,3)4)26-27(24(31)18-30)35-29(5,6)34-26/h7-16,20,23-24,26-27H,17-19H2,1-6H3/q+1/t20-,23+,24-,26+,27-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 592.54 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135013852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).