tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate

C15H19ClFNO3 — CID 122199847

IUPACtert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(19)18-7-12(8-18)20-9-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3
InChIKeyGNYIRQDTYZVOCJ-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate

tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate (PubChem CID 122199847) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
PubChem CID122199847
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Nametert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(19)18-7-12(8-18)20-9-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3
InChIKeyGNYIRQDTYZVOCJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
3-[(2-chloro-4-fluorophenyl)methoxy]-1-(2,5-dimethylphenyl)sulfonylazetidine
CID 53089870
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 138563026
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate (CID 122199847) is tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate?
The InChIKey is GNYIRQDTYZVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(19)18-7-12(8-18)20-9-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate?
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate has a molecular weight of 315.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 122199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).