2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium

C15H22BN2O8V- — CID 159965025

IUPAC2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium
SMILESCC(=O)C1(N)C[N-]CC1CCCB1OC(=O)C(COC=O)(CC(=O)O)O1.[V]
InChIInChI=1S/C15H22BN2O8.V/c1-10(20)15(17)7-18-6-11(15)3-2-4-16-25-13(23)14(26-16,5-12(21)22)8-24-9-19;/h9,11H,2-8,17H2,1H3,(H,21,22);/q-1;
InChIKeyFKMZKIPJNBTZKO-UHFFFAOYSA-N
MW420.10 g/mol
LogP-0.50
Rot. Bonds10

About 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium

2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium (PubChem CID 159965025) has the molecular formula C15H22BN2O8V- and a molecular weight of 420.10 g/mol. Its IUPAC name is 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium.

Molecular Properties

Compound Name2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium
PubChem CID159965025
Molecular FormulaC15H22BN2O8V-
Molecular Weight420.10 g/mol
Exact Mass420.09
IUPAC Name2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium
SMILESCC(=O)C1(N)C[N-]CC1CCCB1OC(=O)C(COC=O)(CC(=O)O)O1.[V]
InChIInChI=1S/C15H22BN2O8.V/c1-10(20)15(17)7-18-6-11(15)3-2-4-16-25-13(23)14(26-16,5-12(21)22)8-24-9-19;/h9,11H,2-8,17H2,1H3,(H,21,22);/q-1;
InChIKeyFKMZKIPJNBTZKO-UHFFFAOYSA-N
XLogP-0.50
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium?
The IUPAC name of 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium (CID 159965025) is 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium.
What is the SMILES notation for 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium?
The canonical SMILES for 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium is CC(=O)C1(N)C[N-]CC1CCCB1OC(=O)C(COC=O)(CC(=O)O)O1.[V].
What is the InChIKey of 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium?
The InChIKey is FKMZKIPJNBTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN2O8.V/c1-10(20)15(17)7-18-6-11(15)3-2-4-16-25-13(23)14(26-16,5-12(21)22)8-24-9-19;/h9,11H,2-8,17H2,1H3,(H,21,22);/q-1;.
What are the key properties of 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium?
2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium has a molecular weight of 420.10 g/mol, XLogP of -0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-acetyl-4-aminopyrrolidin-1-id-3-yl)propyl]-4-(formyloxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;vanadium is sourced from PubChem (CID 159965025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).