tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate

C14H18Cl2N2O2 — CID 63422241

IUPACtert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)18-7-9(8-18)17-11-6-4-5-10(15)12(11)16/h4-6,9,17H,7-8H2,1-3H3
InChIKeyFUUINYRZBVAWMW-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate

tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate (PubChem CID 63422241) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
PubChem CID63422241
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nametert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)18-7-9(8-18)17-11-6-4-5-10(15)12(11)16/h4-6,9,17H,7-8H2,1-3H3
InChIKeyFUUINYRZBVAWMW-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57372185
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate (CID 63422241) is tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2cccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate?
The InChIKey is FUUINYRZBVAWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)18-7-9(8-18)17-11-6-4-5-10(15)12(11)16/h4-6,9,17H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate?
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).