tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate

C14H17ClFNO3 — CID 66995489

IUPACtert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO3/c1-13(2,3)20-12(18)17-7-14(19,8-17)9-4-10(15)6-11(16)5-9/h4-6,19H,7-8H2,1-3H3
InChIKeyOOWAUMFLLVULGG-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 66995489) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID66995489
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nametert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO3/c1-13(2,3)20-12(18)17-7-14(19,8-17)9-4-10(15)6-11(16)5-9/h4-6,19H,7-8H2,1-3H3
InChIKeyOOWAUMFLLVULGG-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate (CID 66995489) is tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is OOWAUMFLLVULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-13(2,3)20-12(18)17-7-14(19,8-17)9-4-10(15)6-11(16)5-9/h4-6,19H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 66995489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).