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

C22H25Cl2NO4 — CID 175522499

IUPACtert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(Oc2cccc(COc3ccc(Cl)cc3Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25Cl2NO4/c1-14-20(12-25(14)21(26)29-22(2,3)4)28-17-7-5-6-15(10-17)13-27-19-9-8-16(23)11-18(19)24/h5-11,14,20H,12-13H2,1-4H3/t14-,20?/m0/s1
InChIKeyZVSTXAPOJGGSOJ-PVCZSOGJSA-N
MW438.35 g/mol
LogP5.96
Rot. Bonds5

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

tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate (PubChem CID 175522499) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
PubChem CID175522499
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC Nametert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(Oc2cccc(COc3ccc(Cl)cc3Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25Cl2NO4/c1-14-20(12-25(14)21(26)29-22(2,3)4)28-17-7-5-6-15(10-17)13-27-19-9-8-16(23)11-18(19)24/h5-11,14,20H,12-13H2,1-4H3/t14-,20?/m0/s1
InChIKeyZVSTXAPOJGGSOJ-PVCZSOGJSA-N
XLogP5.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
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 (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148
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
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986579
tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate
CID 139373869
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate (CID 175522499) is tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate is C[C@H]1C(Oc2cccc(COc3ccc(Cl)cc3Cl)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate?
The InChIKey is ZVSTXAPOJGGSOJ-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H25Cl2NO4/c1-14-20(12-25(14)21(26)29-22(2,3)4)28-17-7-5-6-15(10-17)13-27-19-9-8-16(23)11-18(19)24/h5-11,14,20H,12-13H2,1-4H3/t14-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate?
tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate has a molecular weight of 438.35 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 175522499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).