tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate

C21H23Cl2N3O4 — CID 156723335

IUPACtert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NC(c2ccncc2)c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C21H23Cl2N3O4/c1-21(2,3)30-20(29)26-10-13(11-26)19(28)25-18(12-6-8-24-9-7-12)16-15(27)5-4-14(22)17(16)23/h4-9,13,18,27H,10-11H2,1-3H3,(H,25,28)
InChIKeyJFMIEPYCGJHKNB-UHFFFAOYSA-N
MW452.34 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 156723335) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate
PubChem CID156723335
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Nametert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NC(c2ccncc2)c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C21H23Cl2N3O4/c1-21(2,3)30-20(29)26-10-13(11-26)19(28)25-18(12-6-8-24-9-7-12)16-15(27)5-4-14(22)17(16)23/h4-9,13,18,27H,10-11H2,1-3H3,(H,25,28)
InChIKeyJFMIEPYCGJHKNB-UHFFFAOYSA-N
XLogP4.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
CID 163241138
tert-butyl 3-[(4-bromo-3-pyridinyl)carbamoyl]azetidine-1-carboxylate
CID 126508278
tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide
CID 156723042
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate
CID 96516600
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate (CID 156723335) is tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NC(c2ccncc2)c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is JFMIEPYCGJHKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-21(2,3)30-20(29)26-10-13(11-26)19(28)25-18(12-6-8-24-9-7-12)16-15(27)5-4-14(22)17(16)23/h4-9,13,18,27H,10-11H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 452.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 156723335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).