tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate

C12H22INO2 — CID 97175280

IUPACtert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
SMILESC[C@H](I)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22INO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyWQNXCXTZQZUNEK-VIFPVBQESA-N
MW339.22 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate (PubChem CID 97175280) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
PubChem CID97175280
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Nametert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
SMILESC[C@H](I)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22INO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyWQNXCXTZQZUNEK-VIFPVBQESA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
CID 168903225
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
CID 142509298
methyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phosphinous acid
CID 142458363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate (CID 97175280) is tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate is C[C@H](I)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate?
The InChIKey is WQNXCXTZQZUNEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22INO2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97175280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).