[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid

C14H16BN3O6 — CID 168560011

IUPAC[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
SMILES[H]/N=C(\OC)c1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H16BN3O6/c1-24-13(16)8-2-3-9(15(22)23)10(6-8)17-11-7-12(20)18(4-5-19)14(11)21/h2-3,6-7,16-17,19,22-23H,4-5H2,1H3/b16-13-
InChIKeyYFNBGFZFMUBZGX-SSZFMOIBSA-N
MW333.11 g/mol
LogP-2.00
Rot. Bonds6

About [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid

[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid (PubChem CID 168560011) has the molecular formula C14H16BN3O6 and a molecular weight of 333.11 g/mol. Its IUPAC name is [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
PubChem CID168560011
Molecular FormulaC14H16BN3O6
Molecular Weight333.11 g/mol
Exact Mass333.11
IUPAC Name[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
SMILES[H]/N=C(\OC)c1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H16BN3O6/c1-24-13(16)8-2-3-9(15(22)23)10(6-8)17-11-7-12(20)18(4-5-19)14(11)21/h2-3,6-7,16-17,19,22-23H,4-5H2,1H3/b16-13-
InChIKeyYFNBGFZFMUBZGX-SSZFMOIBSA-N
XLogP-2.00
TPSA143.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
CID 168557873
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
CID 168560528
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856
3-[2-(dimethoxymethyl)-4-methoxyanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557664

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid?
The IUPAC name of [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid (CID 168560011) is [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid.
What is the SMILES notation for [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid?
The canonical SMILES for [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid is [H]/N=C(\OC)c1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid?
The InChIKey is YFNBGFZFMUBZGX-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H16BN3O6/c1-24-13(16)8-2-3-9(15(22)23)10(6-8)17-11-7-12(20)18(4-5-19)14(11)21/h2-3,6-7,16-17,19,22-23H,4-5H2,1H3/b16-13-.
What are the key properties of [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid?
[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid has a molecular weight of 333.11 g/mol, XLogP of -2.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid is sourced from PubChem (CID 168560011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).