[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride

C18H30BCl2N3O3 — CID 162329338

IUPAC[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride
SMILESC[C@H](NC1CCN(Cc2ccccc2)C1)C(=O)N1CCC[C@H]1B(O)O.Cl.Cl
InChIInChI=1S/C18H28BN3O3.2ClH/c1-14(18(23)22-10-5-8-17(22)19(24)25)20-16-9-11-21(13-16)12-15-6-3-2-4-7-15;;/h2-4,6-7,14,16-17,20,24-25H,5,8-13H2,1H3;2*1H/t14-,16?,17-;;/m0../s1
InChIKeyHVZLQDUKUKWNLW-VTEGRQGWSA-N
MW418.17 g/mol
LogP1.09
Rot. Bonds6

About [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride

[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride (PubChem CID 162329338) has the molecular formula C18H30BCl2N3O3 and a molecular weight of 418.17 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride
PubChem CID162329338
Molecular FormulaC18H30BCl2N3O3
Molecular Weight418.17 g/mol
Exact Mass417.18
IUPAC Name[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride
SMILESC[C@H](NC1CCN(Cc2ccccc2)C1)C(=O)N1CCC[C@H]1B(O)O.Cl.Cl
InChIInChI=1S/C18H28BN3O3.2ClH/c1-14(18(23)22-10-5-8-17(22)19(24)25)20-16-9-11-21(13-16)12-15-6-3-2-4-7-15;;/h2-4,6-7,14,16-17,20,24-25H,5,8-13H2,1H3;2*1H/t14-,16?,17-;;/m0../s1
InChIKeyHVZLQDUKUKWNLW-VTEGRQGWSA-N
XLogP1.09
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylpiperidin-3-yl)amino]-N-methylpropanamide
CID 61464041
3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
CID 79396709
1-benzyl-N-pentan-3-ylpyrrolidin-3-amine
CID 43150638
(2R)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]propan-1-ol
CID 51697425
1-benzyl-N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidin-3-amine
CID 61471775
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
1-benzyl-N-butan-2-ylpiperidin-3-amine
CID 43145137
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-N-(1-thiophen-2-ylethyl)pyrrolidin-3-amine
CID 43150704
1-benzyl-N-[1-(5-bromofuran-2-yl)ethyl]pyrrolidin-3-amine
CID 104652483

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride?
The IUPAC name of [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride (CID 162329338) is [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride.
What is the SMILES notation for [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride?
The canonical SMILES for [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride is C[C@H](NC1CCN(Cc2ccccc2)C1)C(=O)N1CCC[C@H]1B(O)O.Cl.Cl.
What is the InChIKey of [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride?
The InChIKey is HVZLQDUKUKWNLW-VTEGRQGWSA-N. The full InChI is InChI=1S/C18H28BN3O3.2ClH/c1-14(18(23)22-10-5-8-17(22)19(24)25)20-16-9-11-21(13-16)12-15-6-3-2-4-7-15;;/h2-4,6-7,14,16-17,20,24-25H,5,8-13H2,1H3;2*1H/t14-,16?,17-;;/m0../s1.
What are the key properties of [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride?
[(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride has a molecular weight of 418.17 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]propanoyl]pyrrolidin-2-yl]boronic acid;dihydrochloride is sourced from PubChem (CID 162329338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).