tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate

C16H21ClN2O4 — CID 166429078

IUPACtert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(NC(=O)CCl)cc2)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-9-13(10-19)22-12-6-4-11(5-7-12)18-14(20)8-17/h4-7,13H,8-10H2,1-3H3,(H,18,20)
InChIKeyBMMXKRNCGHLWCZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate (PubChem CID 166429078) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
PubChem CID166429078
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nametert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(NC(=O)CCl)cc2)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-9-13(10-19)22-12-6-4-11(5-7-12)18-14(20)8-17/h4-7,13H,8-10H2,1-3H3,(H,18,20)
InChIKeyBMMXKRNCGHLWCZ-UHFFFAOYSA-N
XLogP2.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
2-chloro-N-(4-cyclopentyloxyphenyl)acetamide
CID 39356793
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate
CID 167992455
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate (CID 166429078) is tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(NC(=O)CCl)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate?
The InChIKey is BMMXKRNCGHLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-9-13(10-19)22-12-6-4-11(5-7-12)18-14(20)8-17/h4-7,13H,8-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 166429078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).