tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate

C16H23FN2O2 — CID 103944140

IUPACtert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCc1ccc(F)cc1CNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-11-5-6-13(17)7-12(11)8-18-14-9-19(10-14)15(20)21-16(2,3)4/h5-7,14,18H,8-10H2,1-4H3
InChIKeyOIGYALGTMFRFSF-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 103944140) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
PubChem CID103944140
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCc1ccc(F)cc1CNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-11-5-6-13(17)7-12(11)8-18-14-9-19(10-14)15(20)21-16(2,3)4/h5-7,14,18H,8-10H2,1-4H3
InChIKeyOIGYALGTMFRFSF-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 113254137
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate (CID 103944140) is tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate is Cc1ccc(F)cc1CNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is OIGYALGTMFRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11-5-6-13(17)7-12(11)8-18-14-9-19(10-14)15(20)21-16(2,3)4/h5-7,14,18H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).