tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate

C16H28INO3 — CID 165494512

IUPACtert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
SMILESCC(OC1(CI)CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H28INO3/c1-12(13-6-7-13)20-16(10-17)8-5-9-18(11-16)14(19)21-15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyVGWKWIGEGAPYOB-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate

tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate (PubChem CID 165494512) has the molecular formula C16H28INO3 and a molecular weight of 409.31 g/mol. Its IUPAC name is tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
PubChem CID165494512
Molecular FormulaC16H28INO3
Molecular Weight409.31 g/mol
Exact Mass409.11
IUPAC Nametert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
SMILESCC(OC1(CI)CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H28INO3/c1-12(13-6-7-13)20-16(10-17)8-5-9-18(11-16)14(19)21-15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyVGWKWIGEGAPYOB-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.01
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 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
CID 104969729
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl 3-amino-3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 115048296
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873
tert-butyl 3-(2,3-dichloroprop-2-enoxy)-3-ethylpiperidine-1-carboxylate
CID 83205696
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate (CID 165494512) is tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate is CC(OC1(CI)CCCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The InChIKey is VGWKWIGEGAPYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28INO3/c1-12(13-6-7-13)20-16(10-17)8-5-9-18(11-16)14(19)21-15(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate has a molecular weight of 409.31 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 165494512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).