[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C16H22BN3O4 — CID 143049705

IUPAC[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(N[C@@H]1CNC(C(=O)N2CCC[C@H]2B(O)O)C1)c1ccccc1
InChIInChI=1S/C16H22BN3O4/c21-15(11-5-2-1-3-6-11)19-12-9-13(18-10-12)16(22)20-8-4-7-14(20)17(23)24/h1-3,5-6,12-14,18,23-24H,4,7-10H2,(H,19,21)/t12-,13?,14-/m0/s1
InChIKeyODVAICXIULRAFI-HPNRGHHYSA-N
MW331.18 g/mol
LogP-0.85
Rot. Bonds4

About [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 143049705) has the molecular formula C16H22BN3O4 and a molecular weight of 331.18 g/mol. Its IUPAC name is [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID143049705
Molecular FormulaC16H22BN3O4
Molecular Weight331.18 g/mol
Exact Mass331.17
IUPAC Name[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(N[C@@H]1CNC(C(=O)N2CCC[C@H]2B(O)O)C1)c1ccccc1
InChIInChI=1S/C16H22BN3O4/c21-15(11-5-2-1-3-6-11)19-12-9-13(18-10-12)16(22)20-8-4-7-14(20)17(23)24/h1-3,5-6,12-14,18,23-24H,4,7-10H2,(H,19,21)/t12-,13?,14-/m0/s1
InChIKeyODVAICXIULRAFI-HPNRGHHYSA-N
XLogP-0.85
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
CID 11281134
5-benzamidopiperidine-2-carboxylic acid
CID 66965508
3-[(4-benzamidopyrrolidine-2-carbonyl)amino]propanoic acid
CID 67392953
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
N-[(1R,3S)-3-fluorocyclohexyl]benzamide
CID 162413699
N-piperidin-3-ylbenzamide
CID 22017045
N-[(1R,3R)-3-fluorocyclopentyl]benzamide
CID 129348896
N-[(1S,3S)-3-fluorocyclopentyl]benzamide
CID 129348898
N-(1-tert-butylpiperidin-4-yl)benzamide
CID 61036493
[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid
CID 167658164
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 143049705) is [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is O=C(N[C@@H]1CNC(C(=O)N2CCC[C@H]2B(O)O)C1)c1ccccc1.
What is the InChIKey of [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is ODVAICXIULRAFI-HPNRGHHYSA-N. The full InChI is InChI=1S/C16H22BN3O4/c21-15(11-5-2-1-3-6-11)19-12-9-13(18-10-12)16(22)20-8-4-7-14(20)17(23)24/h1-3,5-6,12-14,18,23-24H,4,7-10H2,(H,19,21)/t12-,13?,14-/m0/s1.
What are the key properties of [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 331.18 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 143049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).