tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate

C22H40I2N2O4 — CID 175815373

IUPACtert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(I)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(I)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C11H20INO2/c2*1-8-7-9(12)5-6-13(8)10(14)15-11(2,3)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9?/m00/s1
InChIKeyRADKYEBPFIAMDY-DCVCIBJTSA-N
MW650.38 g/mol
LogP6.42
Rot. Bonds

About tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate

tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate (PubChem CID 175815373) has the molecular formula C22H40I2N2O4 and a molecular weight of 650.38 g/mol. Its IUPAC name is tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
PubChem CID175815373
Molecular FormulaC22H40I2N2O4
Molecular Weight650.38 g/mol
Exact Mass650.11
IUPAC Nametert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(I)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(I)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C11H20INO2/c2*1-8-7-9(12)5-6-13(8)10(14)15-11(2,3)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9?/m00/s1
InChIKeyRADKYEBPFIAMDY-DCVCIBJTSA-N
XLogP6.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.38
LogP ≤ 56.42
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 (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
tert-butyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpiperidine-1-carboxylate
CID 119029022
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate (CID 175815373) is tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate is C[C@H]1CC(I)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(I)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate?
The InChIKey is RADKYEBPFIAMDY-DCVCIBJTSA-N. The full InChI is InChI=1S/2C11H20INO2/c2*1-8-7-9(12)5-6-13(8)10(14)15-11(2,3)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9?/m00/s1.
What are the key properties of tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate?
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate has a molecular weight of 650.38 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175815373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).