tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate

C16H20ClNO5 — CID 178112450

IUPACtert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1c(Cl)cccc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(20)18-8-10(9-18)22-12-7-5-6-11(17)13(12)14(19)21-4/h5-7,10H,8-9H2,1-4H3
InChIKeyZYNOTCFELHDICB-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate

tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate (PubChem CID 178112450) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
PubChem CID178112450
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Nametert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
SMILESCOC(=O)c1c(Cl)cccc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(20)18-8-10(9-18)22-12-7-5-6-11(17)13(12)14(19)21-4/h5-7,10H,8-9H2,1-4H3
InChIKeyZYNOTCFELHDICB-UHFFFAOYSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
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
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate (CID 178112450) is tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate is COC(=O)c1c(Cl)cccc1OC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate?
The InChIKey is ZYNOTCFELHDICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-16(2,3)23-15(20)18-8-10(9-18)22-12-7-5-6-11(17)13(12)14(19)21-4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate?
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate has a molecular weight of 341.79 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 178112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).