tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate

C28H31NO4 — CID 67423451

IUPACtert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)C1
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(30)29-17-23(18-29)25-15-14-24(31-19-21-10-6-4-7-11-21)16-26(25)32-20-22-12-8-5-9-13-22/h4-16,23H,17-20H2,1-3H3
InChIKeyLHKKAMPPXZPPBZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.18
Rot. Bonds7

About tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate

tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate (PubChem CID 67423451) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
PubChem CID67423451
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)C1
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(30)29-17-23(18-29)25-15-14-24(31-19-21-10-6-4-7-11-21)16-26(25)32-20-22-12-8-5-9-13-22/h4-16,23H,17-20H2,1-3H3
InChIKeyLHKKAMPPXZPPBZ-UHFFFAOYSA-N
XLogP6.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
CID 178043404
CID 178043404
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate
CID 123929349
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate (CID 67423451) is tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate?
The InChIKey is LHKKAMPPXZPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-28(2,3)33-27(30)29-17-23(18-29)25-15-14-24(31-19-21-10-6-4-7-11-21)16-26(25)32-20-22-12-8-5-9-13-22/h4-16,23H,17-20H2,1-3H3.
What are the key properties of tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 67423451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).