tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate

C15H20FNO4 — CID 82791697

IUPACtert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
SMILESCOc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C15H20FNO4/c1-14(2,3)21-13(18)17-8-15(19,9-17)10-6-5-7-11(20-4)12(10)16/h5-7,19H,8-9H2,1-4H3
InChIKeyUEULLHKMVBNSEH-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 82791697) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID82791697
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Nametert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
SMILESCOc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C15H20FNO4/c1-14(2,3)21-13(18)17-8-15(19,9-17)10-6-5-7-11(20-4)12(10)16/h5-7,19H,8-9H2,1-4H3
InChIKeyUEULLHKMVBNSEH-UHFFFAOYSA-N
XLogP2.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
1-(2-fluoro-3-methoxyphenyl)cyclopropan-1-ol
CID 83808255
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 3-(5-fluoro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 166158070
3-hydroxy-3-(2-methoxyphenyl)azetidine-1-carboxylic acid
CID 90134971
4-(2-fluoro-3-methoxyphenyl)-2,6-dimethyloxan-4-ol
CID 82808469
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 168941620
1-(2-fluoro-3-methoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 82805652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate (CID 82791697) is tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate is COc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is UEULLHKMVBNSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-14(2,3)21-13(18)17-8-15(19,9-17)10-6-5-7-11(20-4)12(10)16/h5-7,19H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 82791697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).