tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate

C15H21IN2O2 — CID 63440330

IUPACtert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
SMILESCc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1I
InChIInChI=1S/C15H21IN2O2/c1-10-5-6-11(7-13(10)16)17-12-8-18(9-12)14(19)20-15(2,3)4/h5-7,12,17H,8-9H2,1-4H3
InChIKeyJSXKCIVVBFDHBM-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate

tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate (PubChem CID 63440330) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
PubChem CID63440330
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Nametert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
SMILESCc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1I
InChIInChI=1S/C15H21IN2O2/c1-10-5-6-11(7-13(10)16)17-12-8-18(9-12)14(19)20-15(2,3)4/h5-7,12,17H,8-9H2,1-4H3
InChIKeyJSXKCIVVBFDHBM-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate (CID 63440330) is tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate is Cc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1I.
What is the InChIKey of tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate?
The InChIKey is JSXKCIVVBFDHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O2/c1-10-5-6-11(7-13(10)16)17-12-8-18(9-12)14(19)20-15(2,3)4/h5-7,12,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate?
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate has a molecular weight of 388.25 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63440330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).