tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate

C15H22N2O4 — CID 103953629

IUPACtert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(9-17)16-7-10-4-5-12(18)13(19)6-10/h4-6,11,16,18-19H,7-9H2,1-3H3
InChIKeyZJQIZSLEJMJTCK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 103953629) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
PubChem CID103953629
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(9-17)16-7-10-4-5-12(18)13(19)6-10/h4-6,11,16,18-19H,7-9H2,1-3H3
InChIKeyZJQIZSLEJMJTCK-UHFFFAOYSA-N
XLogP1.81
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate (CID 103953629) is tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(O)c(O)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is ZJQIZSLEJMJTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(9-17)16-7-10-4-5-12(18)13(19)6-10/h4-6,11,16,18-19H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).