tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate

C31H43F2IN2O4Si — CID 171523927

IUPACtert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CC(CCI)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C31H43F2IN2O4Si/c1-29(2,3)39-28(38)36-21-23(20-31(32,33)22-36)35-27(37)19-24(17-18-34)40-41(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,17-22H2,1-6H3,(H,35,37)/t23-,24?/m1/s1
InChIKeyZCHDWEHNACUBEJ-MIHMCVIASA-N
MW700.68 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 171523927) has the molecular formula C31H43F2IN2O4Si and a molecular weight of 700.68 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate
PubChem CID171523927
Molecular FormulaC31H43F2IN2O4Si
Molecular Weight700.68 g/mol
Exact Mass700.20
IUPAC Nametert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CC(CCI)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C31H43F2IN2O4Si/c1-29(2,3)39-28(38)36-21-23(20-31(32,33)22-36)35-27(37)19-24(17-18-34)40-41(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,17-22H2,1-6H3,(H,35,37)/t23-,24?/m1/s1
InChIKeyZCHDWEHNACUBEJ-MIHMCVIASA-N
XLogP5.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 171523927) is tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)CC(CCI)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is ZCHDWEHNACUBEJ-MIHMCVIASA-N. The full InChI is InChI=1S/C31H43F2IN2O4Si/c1-29(2,3)39-28(38)36-21-23(20-31(32,33)22-36)35-27(37)19-24(17-18-34)40-41(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,17-22H2,1-6H3,(H,35,37)/t23-,24?/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 700.68 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[3-[tert-butyl(diphenyl)silyl]oxy-5-iodopentanoyl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 171523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).