tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate

C14H24INO4 — CID 45357856

IUPACtert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)C(I)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24INO4/c1-5-19-12(17)11(15)10-6-8-16(9-7-10)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYJQIDTADUHBWBW-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate

tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 45357856) has the molecular formula C14H24INO4 and a molecular weight of 397.25 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
PubChem CID45357856
Molecular FormulaC14H24INO4
Molecular Weight397.25 g/mol
Exact Mass397.08
IUPAC Nametert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)C(I)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24INO4/c1-5-19-12(17)11(15)10-6-8-16(9-7-10)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYJQIDTADUHBWBW-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate
CID 159306829
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate (CID 45357856) is tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate is CCOC(=O)C(I)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is YJQIDTADUHBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24INO4/c1-5-19-12(17)11(15)10-6-8-16(9-7-10)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 397.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 45357856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).