N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid

C9H14BN3O4 — CID 59440059

IUPACN-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H14BN3O4/c1-10(17)12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12,17H,2-3,6H2,1H3,(H,11,14)
InChIKeyOXPRKHSJSGVQDH-UHFFFAOYSA-N
MW239.04 g/mol
LogP-1.58
Rot. Bonds6

About N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid

N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid (PubChem CID 59440059) has the molecular formula C9H14BN3O4 and a molecular weight of 239.04 g/mol. Its IUPAC name is N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid
PubChem CID59440059
Molecular FormulaC9H14BN3O4
Molecular Weight239.04 g/mol
Exact Mass239.11
IUPAC NameN-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H14BN3O4/c1-10(17)12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12,17H,2-3,6H2,1H3,(H,11,14)
InChIKeyOXPRKHSJSGVQDH-UHFFFAOYSA-N
XLogP-1.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid?
The IUPAC name of N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid (CID 59440059) is N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid.
What is the SMILES notation for N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid?
The canonical SMILES for N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid is CB(O)NNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid?
The InChIKey is OXPRKHSJSGVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN3O4/c1-10(17)12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12,17H,2-3,6H2,1H3,(H,11,14).
What are the key properties of N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid?
N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid has a molecular weight of 239.04 g/mol, XLogP of -1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-methylboronamidic acid is sourced from PubChem (CID 59440059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).