tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate

C22H34BNO5 — CID 146017988

IUPACtert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BNO5/c1-15-11-17(23-28-21(5,6)22(7,8)29-23)9-10-18(15)26-14-16-12-24(13-16)19(25)27-20(2,3)4/h9-11,16H,12-14H2,1-8H3
InChIKeyTXNYVLABMXCYGG-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 146017988) has the molecular formula C22H34BNO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
PubChem CID146017988
Molecular FormulaC22H34BNO5
Molecular Weight403.33 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BNO5/c1-15-11-17(23-28-21(5,6)22(7,8)29-23)9-10-18(15)26-14-16-12-24(13-16)19(25)27-20(2,3)4/h9-11,16H,12-14H2,1-8H3
InChIKeyTXNYVLABMXCYGG-UHFFFAOYSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 155887516
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712
tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 164687641
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate (CID 146017988) is tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is TXNYVLABMXCYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5/c1-15-11-17(23-28-21(5,6)22(7,8)29-23)9-10-18(15)26-14-16-12-24(13-16)19(25)27-20(2,3)4/h9-11,16H,12-14H2,1-8H3.
What are the key properties of tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146017988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).