tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate

C17H26N2O3 — CID 103748537

IUPACtert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCOc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C17H26N2O3/c1-12-8-13(6-7-15(12)21-5)9-18-14-10-19(11-14)16(20)22-17(2,3)4/h6-8,14,18H,9-11H2,1-5H3
InChIKeyWBGRFBISSSVHKP-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 103748537) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
PubChem CID103748537
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCOc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C17H26N2O3/c1-12-8-13(6-7-15(12)21-5)9-18-14-10-19(11-14)16(20)22-17(2,3)4/h6-8,14,18H,9-11H2,1-5H3
InChIKeyWBGRFBISSSVHKP-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate (CID 103748537) is tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate is COc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is WBGRFBISSSVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-8-13(6-7-15(12)21-5)9-18-14-10-19(11-14)16(20)22-17(2,3)4/h6-8,14,18H,9-11H2,1-5H3.
What are the key properties of tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103748537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).