tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine

C81H92F2N4O12 — CID 163896150

IUPACtert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(OCc3ccccc3)cc2)C1.FCCCN1CC(Oc2ccc(OCc3ccccc3)cc2)C1.Oc1ccc(OC2CN(CCCF)C2)cc1.Oc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(OC3CNC3)cc2)cc1
InChIInChI=1S/C21H25NO4.C19H22FNO2.C16H17NO2.C13H12O2.C12H16FNO2/c1-21(2,3)26-20(23)22-13-19(14-22)25-18-11-9-17(10-12-18)24-15-16-7-5-4-6-8-16;20-11-4-12-21-13-19(14-21)23-18-9-7-17(8-10-18)22-15-16-5-2-1-3-6-16;1-2-4-13(5-3-1)12-18-14-6-8-15(9-7-14)19-16-10-17-11-16;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;13-6-1-7-14-8-12(9-14)16-11-4-2-10(15)3-5-11/h4-12,19H,13-15H2,1-3H3;1-3,5-10,19H,4,11-15H2;1-9,16-17H,10-12H2;1-9,14H,10H2;2-5,12,15H,1,6-9H2
InChIKeyQFUFCCCITJCSSN-UHFFFAOYSA-N
MW1351.64 g/mol
LogP15.35
Rot. Bonds26

About tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine

tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine (PubChem CID 163896150) has the molecular formula C81H92F2N4O12 and a molecular weight of 1351.64 g/mol. Its IUPAC name is tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine.

Molecular Properties

Compound Nametert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine
PubChem CID163896150
Molecular FormulaC81H92F2N4O12
Molecular Weight1351.64 g/mol
Exact Mass1350.67
IUPAC Nametert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(OCc3ccccc3)cc2)C1.FCCCN1CC(Oc2ccc(OCc3ccccc3)cc2)C1.Oc1ccc(OC2CN(CCCF)C2)cc1.Oc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(OC3CNC3)cc2)cc1
InChIInChI=1S/C21H25NO4.C19H22FNO2.C16H17NO2.C13H12O2.C12H16FNO2/c1-21(2,3)26-20(23)22-13-19(14-22)25-18-11-9-17(10-12-18)24-15-16-7-5-4-6-8-16;20-11-4-12-21-13-19(14-21)23-18-9-7-17(8-10-18)22-15-16-5-2-1-3-6-16;1-2-4-13(5-3-1)12-18-14-6-8-15(9-7-14)19-16-10-17-11-16;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;13-6-1-7-14-8-12(9-14)16-11-4-2-10(15)3-5-11/h4-12,19H,13-15H2,1-3H3;1-3,5-10,19H,4,11-15H2;1-9,16-17H,10-12H2;1-9,14H,10H2;2-5,12,15H,1,6-9H2
InChIKeyQFUFCCCITJCSSN-UHFFFAOYSA-N
XLogP15.35
TPSA162.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.64
LogP ≤ 515.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine with MolForge

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Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol
CID 139408666
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine?
The IUPAC name of tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine (CID 163896150) is tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine.
What is the SMILES notation for tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine?
The canonical SMILES for tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine is CC(C)(C)OC(=O)N1CC(Oc2ccc(OCc3ccccc3)cc2)C1.FCCCN1CC(Oc2ccc(OCc3ccccc3)cc2)C1.Oc1ccc(OC2CN(CCCF)C2)cc1.Oc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(OC3CNC3)cc2)cc1.
What is the InChIKey of tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine?
The InChIKey is QFUFCCCITJCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.C19H22FNO2.C16H17NO2.C13H12O2.C12H16FNO2/c1-21(2,3)26-20(23)22-13-19(14-22)25-18-11-9-17(10-12-18)24-15-16-7-5-4-6-8-16;20-11-4-12-21-13-19(14-21)23-18-9-7-17(8-10-18)22-15-16-5-2-1-3-6-16;1-2-4-13(5-3-1)12-18-14-6-8-15(9-7-14)19-16-10-17-11-16;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;13-6-1-7-14-8-12(9-14)16-11-4-2-10(15)3-5-11/h4-12,19H,13-15H2,1-3H3;1-3,5-10,19H,4,11-15H2;1-9,16-17H,10-12H2;1-9,14H,10H2;2-5,12,15H,1,6-9H2.
What are the key properties of tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine?
tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine has a molecular weight of 1351.64 g/mol, XLogP of 15.35, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-phenylmethoxyphenoxy)azetidine-1-carboxylate;4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol;1-(3-fluoropropyl)-3-(4-phenylmethoxyphenoxy)azetidine;4-phenylmethoxyphenol;3-(4-phenylmethoxyphenoxy)azetidine is sourced from PubChem (CID 163896150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).