tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde

C34H51IN2O8 — CID 161200137

IUPACtert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(C=O)cc2)C1.O=Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4.C8H14INO2.C7H6O2.2C2H6/c1-15(2,3)20-14(18)16-8-13(9-16)19-12-6-4-11(10-17)5-7-12;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-6-1-3-7(9)4-2-6;2*1-2/h4-7,10,13H,8-9H2,1-3H3;6H,4-5H2,1-3H3;1-5,9H;2*1-2H3
InChIKeyUUWCUWHWXZZANH-UHFFFAOYSA-N
MW742.69 g/mol
LogP7.80
Rot. Bonds4

About tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde

tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde (PubChem CID 161200137) has the molecular formula C34H51IN2O8 and a molecular weight of 742.69 g/mol. Its IUPAC name is tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
PubChem CID161200137
Molecular FormulaC34H51IN2O8
Molecular Weight742.69 g/mol
Exact Mass742.27
IUPAC Nametert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(C=O)cc2)C1.O=Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4.C8H14INO2.C7H6O2.2C2H6/c1-15(2,3)20-14(18)16-8-13(9-16)19-12-6-4-11(10-17)5-7-12;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-6-1-3-7(9)4-2-6;2*1-2/h4-7,10,13H,8-9H2,1-3H3;6H,4-5H2,1-3H3;1-5,9H;2*1-2H3
InChIKeyUUWCUWHWXZZANH-UHFFFAOYSA-N
XLogP7.80
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.69
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
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-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
CID 174050283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde?
The IUPAC name of tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde (CID 161200137) is tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde.
What is the SMILES notation for tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde?
The canonical SMILES for tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde is CC.CC.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(C=O)cc2)C1.O=Cc1ccc(O)cc1.
What is the InChIKey of tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde?
The InChIKey is UUWCUWHWXZZANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.C8H14INO2.C7H6O2.2C2H6/c1-15(2,3)20-14(18)16-8-13(9-16)19-12-6-4-11(10-17)5-7-12;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-6-1-3-7(9)4-2-6;2*1-2/h4-7,10,13H,8-9H2,1-3H3;6H,4-5H2,1-3H3;1-5,9H;2*1-2H3.
What are the key properties of tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde?
tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde has a molecular weight of 742.69 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde is sourced from PubChem (CID 161200137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).