tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate

C14H17ClFNO3 — CID 91051837

IUPACtert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2cccc(Cl)c2F)[C@@H]1O
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-7-9(12(17)18)8-5-4-6-10(15)11(8)16/h4-6,9,12,18H,7H2,1-3H3/t9-,12+/m1/s1
InChIKeyMUKAXUVBROJYJG-SKDRFNHKSA-N
MW301.75 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate

tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate (PubChem CID 91051837) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate
PubChem CID91051837
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nametert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2cccc(Cl)c2F)[C@@H]1O
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-7-9(12(17)18)8-5-4-6-10(15)11(8)16/h4-6,9,12,18H,7H2,1-3H3/t9-,12+/m1/s1
InChIKeyMUKAXUVBROJYJG-SKDRFNHKSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
CID 66995489
Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402987
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67404349
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
Tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 59833637
tert-Butyl 4-(5-chloro-2-fluorobenzyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 59833639
Tert-butyl 3-[(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190859
tert-butyl 3-[(R)-(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190860
tert-butyl 3-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67365942
Tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67365945

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate (CID 91051837) is tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2cccc(Cl)c2F)[C@@H]1O.
What is the InChIKey of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate?
The InChIKey is MUKAXUVBROJYJG-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-7-9(12(17)18)8-5-4-6-10(15)11(8)16/h4-6,9,12,18H,7H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate?
tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 91051837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).