[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium

C10H22BN3O3+2 — CID 59624138

IUPAC[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium
SMILESO=C(C[NH2+][C@@H]1CC[NH2+]C1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/p+2/t8-,9+/m1/s1
InChIKeyDVJAMEIQRSHVKC-BDAKNGLRSA-P
MW243.12 g/mol
LogP-4.11
Rot. Bonds4

About [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium

[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium (PubChem CID 59624138) has the molecular formula C10H22BN3O3+2 and a molecular weight of 243.12 g/mol. Its IUPAC name is [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium.

Molecular Properties

Compound Name[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium
PubChem CID59624138
Molecular FormulaC10H22BN3O3+2
Molecular Weight243.12 g/mol
Exact Mass243.17
IUPAC Name[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium
SMILESO=C(C[NH2+][C@@H]1CC[NH2+]C1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/p+2/t8-,9+/m1/s1
InChIKeyDVJAMEIQRSHVKC-BDAKNGLRSA-P
XLogP-4.11
TPSA93.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11402969
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]boronic acid
CID 143049707
[(2R)-1-[2-(2-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951544
[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 166640371
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678
[1-[2-amino-2-(1-methylcyclopropyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450590
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium?
The IUPAC name of [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium (CID 59624138) is [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium.
What is the SMILES notation for [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium?
The canonical SMILES for [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium is O=C(C[NH2+][C@@H]1CC[NH2+]C1)N1CCC[C@H]1B(O)O.
What is the InChIKey of [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium?
The InChIKey is DVJAMEIQRSHVKC-BDAKNGLRSA-P. The full InChI is InChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/p+2/t8-,9+/m1/s1.
What are the key properties of [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium?
[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium has a molecular weight of 243.12 g/mol, XLogP of -4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium is sourced from PubChem (CID 59624138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).