tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate

C29H35INO3P — CID 164666503

IUPACtert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H35INO3P/c1-29(2,3)34-28(32)31-21-19-24(20-22-31)23-33-35(30,25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,24H,19-23H2,1-3H3
InChIKeyYIHZFOGSSZPGCH-UHFFFAOYSA-N
MW603.48 g/mol
LogP6.44
Rot. Bonds6

About tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 164666503) has the molecular formula C29H35INO3P and a molecular weight of 603.48 g/mol. Its IUPAC name is tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate
PubChem CID164666503
Molecular FormulaC29H35INO3P
Molecular Weight603.48 g/mol
Exact Mass603.14
IUPAC Nametert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H35INO3P/c1-29(2,3)34-28(32)31-21-19-24(20-22-31)23-33-35(30,25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,24H,19-23H2,1-3H3
InChIKeyYIHZFOGSSZPGCH-UHFFFAOYSA-N
XLogP6.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate (CID 164666503) is tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YIHZFOGSSZPGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35INO3P/c1-29(2,3)34-28(32)31-21-19-24(20-22-31)23-33-35(30,25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,24H,19-23H2,1-3H3.
What are the key properties of tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 603.48 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[iodo(triphenyl)-λ5-phosphanyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164666503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).