tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate

C22H24N2O4 — CID 154587218

IUPACtert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate
SMILES[C-]#[N+]c1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(-c2ccccc2OC)c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)28-21(25)24-13-18(14-24)27-17-11-15(10-16(12-17)23-4)19-8-6-7-9-20(19)26-5/h6-12,18H,13-14H2,1-3,5H3
InChIKeyPZTFNAZKCFDJBH-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate

tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate (PubChem CID 154587218) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate
PubChem CID154587218
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nametert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate
SMILES[C-]#[N+]c1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(-c2ccccc2OC)c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)28-21(25)24-13-18(14-24)27-17-11-15(10-16(12-17)23-4)19-8-6-7-9-20(19)26-5/h6-12,18H,13-14H2,1-3,5H3
InChIKeyPZTFNAZKCFDJBH-UHFFFAOYSA-N
XLogP4.91
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
CID 154587108
1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587243
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne
CID 161068462
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
[3-(3-methoxyphenoxy)azetidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131920038
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate (CID 154587218) is tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate is [C-]#[N+]c1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(-c2ccccc2OC)c1.
What is the InChIKey of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate?
The InChIKey is PZTFNAZKCFDJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,3)28-21(25)24-13-18(14-24)27-17-11-15(10-16(12-17)23-4)19-8-6-7-9-20(19)26-5/h6-12,18H,13-14H2,1-3,5H3.
What are the key properties of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 154587218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).