tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate

C21H23Cl2NO4 — CID 175987701

IUPACtert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1Oc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H23Cl2NO4/c1-21(2,3)28-20(25)24-10-9-19(24)27-16-6-4-5-14(11-16)13-26-18-8-7-15(22)12-17(18)23/h4-8,11-12,19H,9-10,13H2,1-3H3
InChIKeyNNAWRUHZNGNFOU-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate

tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate (PubChem CID 175987701) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
PubChem CID175987701
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Nametert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1Oc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H23Cl2NO4/c1-21(2,3)28-20(25)24-10-9-19(24)27-16-6-4-5-14(11-16)13-26-18-8-7-15(22)12-17(18)23/h4-8,11-12,19H,9-10,13H2,1-3H3
InChIKeyNNAWRUHZNGNFOU-UHFFFAOYSA-N
XLogP5.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
CID 175522499
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 167646377
tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986579
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
CID 176899215
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate (CID 175987701) is tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1Oc1cccc(COc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate?
The InChIKey is NNAWRUHZNGNFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-21(2,3)28-20(25)24-10-9-19(24)27-16-6-4-5-14(11-16)13-26-18-8-7-15(22)12-17(18)23/h4-8,11-12,19H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate?
tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate has a molecular weight of 424.32 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 175987701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).