tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate

C27H28N2O3 — CID 118903430

IUPACtert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)29-18-24(19-29)31-23-16-14-22(15-17-23)28-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,24H,18-19H2,1-3H3
InChIKeyCDXGRQHPVHBLEE-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate (PubChem CID 118903430) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
PubChem CID118903430
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)29-18-24(19-29)31-23-16-14-22(15-17-23)28-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,24H,18-19H2,1-3H3
InChIKeyCDXGRQHPVHBLEE-UHFFFAOYSA-N
XLogP5.85
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
CID 140788041
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 (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
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-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
CID 146461746
tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 156563237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate (CID 118903430) is tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate?
The InChIKey is CDXGRQHPVHBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)29-18-24(19-29)31-23-16-14-22(15-17-23)28-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,24H,18-19H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 118903430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).