tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate

C19H26BrNO5 — CID 174050283

IUPACtert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(OC3CCOCC3Br)cc2)C1
InChIInChI=1S/C19H26BrNO5/c1-19(2,3)26-18(22)21-10-15(11-21)24-13-4-6-14(7-5-13)25-17-8-9-23-12-16(17)20/h4-7,15-17H,8-12H2,1-3H3
InChIKeyJQAJAWCZAYMIEH-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate (PubChem CID 174050283) has the molecular formula C19H26BrNO5 and a molecular weight of 428.32 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
PubChem CID174050283
Molecular FormulaC19H26BrNO5
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Nametert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(OC3CCOCC3Br)cc2)C1
InChIInChI=1S/C19H26BrNO5/c1-19(2,3)26-18(22)21-10-15(11-21)24-13-4-6-14(7-5-13)25-17-8-9-23-12-16(17)20/h4-7,15-17H,8-12H2,1-3H3
InChIKeyJQAJAWCZAYMIEH-UHFFFAOYSA-N
XLogP3.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate (CID 174050283) is tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(OC3CCOCC3Br)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate?
The InChIKey is JQAJAWCZAYMIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5/c1-19(2,3)26-18(22)21-10-15(11-21)24-13-4-6-14(7-5-13)25-17-8-9-23-12-16(17)20/h4-7,15-17H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate has a molecular weight of 428.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 174050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).