[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid

C10H22BN3O3 — CID 10538170

IUPAC[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C10H22BN3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9,16-17H,1-7,12-13H2/t8-,9-/m0/s1
InChIKeyNCKFTUHNPCXRDM-IUCAKERBSA-N
MW243.12 g/mol
LogP-1.55
Rot. Bonds6

About [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 10538170) has the molecular formula C10H22BN3O3 and a molecular weight of 243.12 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID10538170
Molecular FormulaC10H22BN3O3
Molecular Weight243.12 g/mol
Exact Mass243.18
IUPAC Name[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C10H22BN3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9,16-17H,1-7,12-13H2/t8-,9-/m0/s1
InChIKeyNCKFTUHNPCXRDM-IUCAKERBSA-N
XLogP-1.55
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid (CID 10538170) is [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid is NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is NCKFTUHNPCXRDM-IUCAKERBSA-N. The full InChI is InChI=1S/C10H22BN3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9,16-17H,1-7,12-13H2/t8-,9-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 243.12 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 10538170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).