tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate

C33H48INO4Si — CID 11735069

IUPACtert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](/C=C(\I)C[C@](C)(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H48INO4Si/c1-25(22-26(34)23-33(8,37)29-20-15-21-35(29)30(36)39-31(2,3)4)24-38-40(32(5,6)7,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,22,25,29,37H,15,20-21,23-24H2,1-8H3/b26-22-/t25-,29-,33-/m0/s1
InChIKeyUHILVNMSWKFQAT-UORZGMJESA-N
MW677.74 g/mol
LogP7.06
Rot. Bonds9

About tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 11735069) has the molecular formula C33H48INO4Si and a molecular weight of 677.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID11735069
Molecular FormulaC33H48INO4Si
Molecular Weight677.74 g/mol
Exact Mass677.24
IUPAC Nametert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](/C=C(\I)C[C@](C)(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H48INO4Si/c1-25(22-26(34)23-33(8,37)29-20-15-21-35(29)30(36)39-31(2,3)4)24-38-40(32(5,6)7,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,22,25,29,37H,15,20-21,23-24H2,1-8H3/b26-22-/t25-,29-,33-/m0/s1
InChIKeyUHILVNMSWKFQAT-UORZGMJESA-N
XLogP7.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.74
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-6-methyl-4-triphenylstannylhept-4-en-2-yl]pyrrolidine-1-carboxylate
CID 11768155
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (2S)-2-[(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 134956480
(2S,3S,4S)-tert-butyl 3-allyl-2-(((tert-butyldiphenylsilyl)oxy)methyl)-3-hydroxy-2-((methoxymethoxy)methyl)-4-methylpyrrolidine-1-carboxylate
CID 139040654
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 10769369
Tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11144905
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23511919
tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57755406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate (CID 11735069) is tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate is C[C@@H](/C=C(\I)C[C@](C)(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UHILVNMSWKFQAT-UORZGMJESA-N. The full InChI is InChI=1S/C33H48INO4Si/c1-25(22-26(34)23-33(8,37)29-20-15-21-35(29)30(36)39-31(2,3)4)24-38-40(32(5,6)7,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,22,25,29,37H,15,20-21,23-24H2,1-8H3/b26-22-/t25-,29-,33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 677.74 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).