tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate

C15H19ClN2O4 — CID 57423002

IUPACtert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)c(C(N)=O)c2)C1
InChIInChI=1S/C15H19ClN2O4/c1-15(2,3)22-14(20)18-7-10(8-18)21-9-4-5-12(16)11(6-9)13(17)19/h4-6,10H,7-8H2,1-3H3,(H2,17,19)
InChIKeyPSNJIRJCUVJFDC-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate

tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate (PubChem CID 57423002) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
PubChem CID57423002
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Nametert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)c(C(N)=O)c2)C1
InChIInChI=1S/C15H19ClN2O4/c1-15(2,3)22-14(20)18-7-10(8-18)21-9-4-5-12(16)11(6-9)13(17)19/h4-6,10H,7-8H2,1-3H3,(H2,17,19)
InChIKeyPSNJIRJCUVJFDC-UHFFFAOYSA-N
XLogP2.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-[[6-(4-carbamoyl-3-fluorophenyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 58180454
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate (CID 57423002) is tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)c(C(N)=O)c2)C1.
What is the InChIKey of tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate?
The InChIKey is PSNJIRJCUVJFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-15(2,3)22-14(20)18-7-10(8-18)21-9-4-5-12(16)11(6-9)13(17)19/h4-6,10H,7-8H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate?
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 57423002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).