tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C11H18INO2 — CID 130665668

IUPACtert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CCC(I)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18INO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyCMMJRDBPRANUTN-MRVPVSSYSA-N
MW323.17 g/mol
LogP3.68
Rot. Bonds

About tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 130665668) has the molecular formula C11H18INO2 and a molecular weight of 323.17 g/mol. Its IUPAC name is tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID130665668
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Nametert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CCC(I)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18INO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyCMMJRDBPRANUTN-MRVPVSSYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 139799398
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 130665668) is tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CCC(I)=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CMMJRDBPRANUTN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18INO2/c1-8-5-6-9(12)7-13(8)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 323.17 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 130665668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).