tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate

C18H26INO3 — CID 104969586

IUPACtert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(OCc2ccccc2)CC1
InChIInChI=1S/C18H26INO3/c1-17(2,3)23-16(21)20-11-9-18(14-19,10-12-20)22-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyWJTITWYALXWTGM-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate

tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate (PubChem CID 104969586) has the molecular formula C18H26INO3 and a molecular weight of 431.31 g/mol. Its IUPAC name is tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
PubChem CID104969586
Molecular FormulaC18H26INO3
Molecular Weight431.31 g/mol
Exact Mass431.10
IUPAC Nametert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(OCc2ccccc2)CC1
InChIInChI=1S/C18H26INO3/c1-17(2,3)23-16(21)20-11-9-18(14-19,10-12-20)22-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyWJTITWYALXWTGM-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 3-ethyl-3-[(3-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 103916082
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate (CID 104969586) is tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CI)(OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is WJTITWYALXWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26INO3/c1-17(2,3)23-16(21)20-11-9-18(14-19,10-12-20)22-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate?
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 431.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 104969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).