1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid

C16H21BN2O5 — CID 143334734

IUPAC1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid
SMILESCCCN(C(=O)CN1C(=O)C2=C(CC=CC=C2)C1=O)C(C)B(O)O
InChIInChI=1S/C16H21BN2O5/c1-3-9-18(11(2)17(23)24)14(20)10-19-15(21)12-7-5-4-6-8-13(12)16(19)22/h4-7,11,23-24H,3,8-10H2,1-2H3
InChIKeyWDGLLLJDPJMHSS-UHFFFAOYSA-N
MW332.16 g/mol
LogP-0.19
Rot. Bonds6

About 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid

1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid (PubChem CID 143334734) has the molecular formula C16H21BN2O5 and a molecular weight of 332.16 g/mol. Its IUPAC name is 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid.

Molecular Properties

Compound Name1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid
PubChem CID143334734
Molecular FormulaC16H21BN2O5
Molecular Weight332.16 g/mol
Exact Mass332.15
IUPAC Name1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid
SMILESCCCN(C(=O)CN1C(=O)C2=C(CC=CC=C2)C1=O)C(C)B(O)O
InChIInChI=1S/C16H21BN2O5/c1-3-9-18(11(2)17(23)24)14(20)10-19-15(21)12-7-5-4-6-8-13(12)16(19)22/h4-7,11,23-24H,3,8-10H2,1-2H3
InChIKeyWDGLLLJDPJMHSS-UHFFFAOYSA-N
XLogP-0.19
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,7-Ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
CID 20773233

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid?
The IUPAC name of 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid (CID 143334734) is 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid.
What is the SMILES notation for 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid?
The canonical SMILES for 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid is CCCN(C(=O)CN1C(=O)C2=C(CC=CC=C2)C1=O)C(C)B(O)O.
What is the InChIKey of 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid?
The InChIKey is WDGLLLJDPJMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O5/c1-3-9-18(11(2)17(23)24)14(20)10-19-15(21)12-7-5-4-6-8-13(12)16(19)22/h4-7,11,23-24H,3,8-10H2,1-2H3.
What are the key properties of 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid?
1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid has a molecular weight of 332.16 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-dioxo-8H-cyclohepta[c]pyrrol-2-yl)acetyl]-propylamino]ethylboronic acid is sourced from PubChem (CID 143334734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).