tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate

C17H30INO3 — CID 104969710

IUPACtert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate
SMILESCC1CC(C)CC(OC2CN(C(=O)OC(C)(C)C)CC2I)C1
InChIInChI=1S/C17H30INO3/c1-11-6-12(2)8-13(7-11)21-15-10-19(9-14(15)18)16(20)22-17(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeyGRSGNSWRWNPRBW-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate

tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate (PubChem CID 104969710) has the molecular formula C17H30INO3 and a molecular weight of 423.34 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate
PubChem CID104969710
Molecular FormulaC17H30INO3
Molecular Weight423.34 g/mol
Exact Mass423.13
IUPAC Nametert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate
SMILESCC1CC(C)CC(OC2CN(C(=O)OC(C)(C)C)CC2I)C1
InChIInChI=1S/C17H30INO3/c1-11-6-12(2)8-13(7-11)21-15-10-19(9-14(15)18)16(20)22-17(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeyGRSGNSWRWNPRBW-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.25
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 (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-iodo-4-(1-methoxypropan-2-yloxy)pyrrolidine-1-carboxylate
CID 114774269
tert-butyl (3R)-3-formyloxy-5-methylpiperidine-1-carboxylate
CID 175487566
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
tert-butyl (3R,5S)-3-amino-5-methylpiperidine-1-carboxylate
CID 67986310
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
CID 114772442
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate (CID 104969710) is tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate is CC1CC(C)CC(OC2CN(C(=O)OC(C)(C)C)CC2I)C1.
What is the InChIKey of tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate?
The InChIKey is GRSGNSWRWNPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30INO3/c1-11-6-12(2)8-13(7-11)21-15-10-19(9-14(15)18)16(20)22-17(3,4)5/h11-15H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate?
tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate has a molecular weight of 423.34 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate is sourced from PubChem (CID 104969710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).