2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid

C25H41BN2O6 — CID 172696861

IUPAC2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(CCOCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C(=O)O
InChIInChI=1S/C25H41BN2O6/c1-23(2,3)21-18-27(12-13-28(21)22(29)30)14-15-31-16-17-32-20-10-8-19(9-11-20)26-33-24(4,5)25(6,7)34-26/h8-11,21H,12-18H2,1-7H3,(H,29,30)
InChIKeyCKZFTOQBLGOJKT-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.09
Rot. Bonds8

About 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 172696861) has the molecular formula C25H41BN2O6 and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid
PubChem CID172696861
Molecular FormulaC25H41BN2O6
Molecular Weight476.42 g/mol
Exact Mass476.31
IUPAC Name2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(CCOCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C(=O)O
InChIInChI=1S/C25H41BN2O6/c1-23(2,3)21-18-27(12-13-28(21)22(29)30)14-15-31-16-17-32-20-10-8-19(9-11-20)26-33-24(4,5)25(6,7)34-26/h8-11,21H,12-18H2,1-7H3,(H,29,30)
InChIKeyCKZFTOQBLGOJKT-UHFFFAOYSA-N
XLogP3.09
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid 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 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
CID 58354667
tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
CID 159754796
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 67348211
tert-butyl (2S,4S)-4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 123992302
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
CID 7412586

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid (CID 172696861) is 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(CCOCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is CKZFTOQBLGOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BN2O6/c1-23(2,3)21-18-27(12-13-28(21)22(29)30)14-15-31-16-17-32-20-10-8-19(9-11-20)26-33-24(4,5)25(6,7)34-26/h8-11,21H,12-18H2,1-7H3,(H,29,30).
What are the key properties of 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 476.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 172696861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).