tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate

C17H24FNO3 — CID 156737294

IUPACtert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate
SMILESCCc1cc(CO)cc(C2(F)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H24FNO3/c1-5-12-6-13(9-20)8-14(7-12)17(18)10-19(11-17)15(21)22-16(2,3)4/h6-8,20H,5,9-11H2,1-4H3
InChIKeyMFYVHBVIZWPUMN-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 156737294) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate
PubChem CID156737294
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate
SMILESCCc1cc(CO)cc(C2(F)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H24FNO3/c1-5-12-6-13(9-20)8-14(7-12)17(18)10-19(11-17)15(21)22-16(2,3)4/h6-8,20H,5,9-11H2,1-4H3
InChIKeyMFYVHBVIZWPUMN-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 164884039
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
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CID 80605458
tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
CID 104890831
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
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CID 130003362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate (CID 156737294) is tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate is CCc1cc(CO)cc(C2(F)CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is MFYVHBVIZWPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-5-12-6-13(9-20)8-14(7-12)17(18)10-19(11-17)15(21)22-16(2,3)4/h6-8,20H,5,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 156737294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).