tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate

C16H23ClN2O2 — CID 166358344

IUPACtert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)cc1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3
InChIKeyMUNJRJMJGFGZIK-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate

tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate (PubChem CID 166358344) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
PubChem CID166358344
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)cc1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3
InChIKeyMUNJRJMJGFGZIK-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
CID 66974099
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate (CID 166358344) is tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate is CN(Cc1ccc(Cl)cc1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The InChIKey is MUNJRJMJGFGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate has a molecular weight of 310.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166358344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).