tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate

C21H31BN2O5 — CID 163722524

IUPACtert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate
SMILES[H]/N=C(\C(C)=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H31BN2O5/c1-13(25)18(23)15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24-12-17(26)27-19(2,3)4/h9-11,23-24H,12H2,1-8H3/b23-18+
InChIKeyKSUDNYATDANODJ-PTGBLXJZSA-N
MW402.30 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate

tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate (PubChem CID 163722524) has the molecular formula C21H31BN2O5 and a molecular weight of 402.30 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate
PubChem CID163722524
Molecular FormulaC21H31BN2O5
Molecular Weight402.30 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate
SMILES[H]/N=C(\C(C)=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H31BN2O5/c1-13(25)18(23)15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24-12-17(26)27-19(2,3)4/h9-11,23-24H,12H2,1-8H3/b23-18+
InChIKeyKSUDNYATDANODJ-PTGBLXJZSA-N
XLogP2.70
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
tert-butyl N-[(2E)-2-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(methylhydrazinylidene)ethyl]carbamate
CID 156650963
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
CID 156720399
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143103053
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate?
The IUPAC name of tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate (CID 163722524) is tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate is [H]/N=C(\C(C)=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate?
The InChIKey is KSUDNYATDANODJ-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H31BN2O5/c1-13(25)18(23)15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24-12-17(26)27-19(2,3)4/h9-11,23-24H,12H2,1-8H3/b23-18+.
What are the key properties of tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate?
tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate has a molecular weight of 402.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate is sourced from PubChem (CID 163722524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).