tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate

C24H38IN3O4Si — CID 177243004

IUPACtert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccnc3c2c(I)cn3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H38IN3O4Si/c1-17-12-18(14-27(13-17)23(29)32-24(2,3)4)31-20-8-9-26-22-21(20)19(25)15-28(22)16-30-10-11-33(5,6)7/h8-9,15,17-18H,10-14,16H2,1-7H3/t17-,18+/m0/s1
InChIKeyPUTDJGCXGRMLNO-ZWKOTPCHSA-N
MW587.58 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate

tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate (PubChem CID 177243004) has the molecular formula C24H38IN3O4Si and a molecular weight of 587.58 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate
PubChem CID177243004
Molecular FormulaC24H38IN3O4Si
Molecular Weight587.58 g/mol
Exact Mass587.17
IUPAC Nametert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccnc3c2c(I)cn3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H38IN3O4Si/c1-17-12-18(14-27(13-17)23(29)32-24(2,3)4)31-20-8-9-26-22-21(20)19(25)15-28(22)16-30-10-11-33(5,6)7/h8-9,15,17-18H,10-14,16H2,1-7H3/t17-,18+/m0/s1
InChIKeyPUTDJGCXGRMLNO-ZWKOTPCHSA-N
XLogP5.98
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate (CID 177243004) is tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](Oc2ccnc3c2c(I)cn3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate?
The InChIKey is PUTDJGCXGRMLNO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H38IN3O4Si/c1-17-12-18(14-27(13-17)23(29)32-24(2,3)4)31-20-8-9-26-22-21(20)19(25)15-28(22)16-30-10-11-33(5,6)7/h8-9,15,17-18H,10-14,16H2,1-7H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate has a molecular weight of 587.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 177243004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).