tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate

C15H19ClINO2 — CID 154662324

IUPACtert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(I)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClINO2/c1-15(2,3)20-14(19)18-8-11(9-18)13(17)10-5-4-6-12(16)7-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyGQAYRAUQOZROIO-UHFFFAOYSA-N
MW407.68 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate

tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate (PubChem CID 154662324) has the molecular formula C15H19ClINO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
PubChem CID154662324
Molecular FormulaC15H19ClINO2
Molecular Weight407.68 g/mol
Exact Mass407.01
IUPAC Nametert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(I)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClINO2/c1-15(2,3)20-14(19)18-8-11(9-18)13(17)10-5-4-6-12(16)7-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyGQAYRAUQOZROIO-UHFFFAOYSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.68
LogP ≤ 54.68
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'}

Analyze tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-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 (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl 4-[1-(3-chlorophenyl)propylsulfamoyl]piperidine-1-carboxylate
CID 140745912
tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 126417188
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate (CID 154662324) is tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(I)c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate?
The InChIKey is GQAYRAUQOZROIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClINO2/c1-15(2,3)20-14(19)18-8-11(9-18)13(17)10-5-4-6-12(16)7-10/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate has a molecular weight of 407.68 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate is sourced from PubChem (CID 154662324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).