tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate

C17H24ClNO3 — CID 66974099

IUPACtert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-14(11-19)8-9-21-12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
InChIKeyOFIBEWWBQAENME-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate (PubChem CID 66974099) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
PubChem CID66974099
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-14(11-19)8-9-21-12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
InChIKeyOFIBEWWBQAENME-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
CID 175468053
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate (CID 66974099) is tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCOCc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate?
The InChIKey is OFIBEWWBQAENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-17(2,3)22-16(20)19-10-14(11-19)8-9-21-12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 66974099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).