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

C16H23FN2O2 — CID 134790140

IUPACtert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate
SMILESCN(Cc1cccc(F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-6-5-7-13(17)8-12/h5-8,14H,9-11H2,1-4H3
InChIKeyRSCANAVCBSYDIH-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.88
Rot. Bonds3

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

tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate (PubChem CID 134790140) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate
PubChem CID134790140
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate
SMILESCN(Cc1cccc(F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-6-5-7-13(17)8-12/h5-8,14H,9-11H2,1-4H3
InChIKeyRSCANAVCBSYDIH-UHFFFAOYSA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate (CID 134790140) is tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate is CN(Cc1cccc(F)c1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate?
The InChIKey is RSCANAVCBSYDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18(4)9-12-6-5-7-13(17)8-12/h5-8,14H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 134790140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).