tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate

C17H32INO3 — CID 104969638

IUPACtert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate
SMILESCCCCC(CC)COC1CN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C17H32INO3/c1-6-8-9-13(7-2)12-21-15-11-19(10-14(15)18)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3
InChIKeyVXSXVTQFBVRSGL-UHFFFAOYSA-N
MW425.35 g/mol
LogP4.64
Rot. Bonds7

About tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate

tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate (PubChem CID 104969638) has the molecular formula C17H32INO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate
PubChem CID104969638
Molecular FormulaC17H32INO3
Molecular Weight425.35 g/mol
Exact Mass425.14
IUPAC Nametert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate
SMILESCCCCC(CC)COC1CN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C17H32INO3/c1-6-8-9-13(7-2)12-21-15-11-19(10-14(15)18)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3
InChIKeyVXSXVTQFBVRSGL-UHFFFAOYSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.64
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'}

Analyze tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
tert-butyl 3-iodo-4-(1-methoxypropan-2-yloxy)pyrrolidine-1-carboxylate
CID 114774269
1-(2-ethylhexoxy)-2-iodocycloheptane
CID 114773387
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367
tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate
CID 104969710
tert-butyl 3-(2-ethoxy-1-fluoro-2-oxoethyl)-4-iodopyrrolidine-1-carboxylate
CID 175435538
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate (CID 104969638) is tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate is CCCCC(CC)COC1CN(C(=O)OC(C)(C)C)CC1I.
What is the InChIKey of tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate?
The InChIKey is VXSXVTQFBVRSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32INO3/c1-6-8-9-13(7-2)12-21-15-11-19(10-14(15)18)16(20)22-17(3,4)5/h13-15H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate?
tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate has a molecular weight of 425.35 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate is sourced from PubChem (CID 104969638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).