[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid

C15H23BN4O4 — CID 140872345

IUPAC[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCO[C@H]1CCN(C(=O)N2CCN(c3ccc(B(O)O)cn3)CC2)C1
InChIInChI=1S/C15H23BN4O4/c1-24-13-4-5-20(11-13)15(21)19-8-6-18(7-9-19)14-3-2-12(10-17-14)16(22)23/h2-3,10,13,22-23H,4-9,11H2,1H3/t13-/m0/s1
InChIKeyQANRHQMZBFSZFK-ZDUSSCGKSA-N
MW334.19 g/mol
LogP-1.28
Rot. Bonds3

About [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid

[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid (PubChem CID 140872345) has the molecular formula C15H23BN4O4 and a molecular weight of 334.19 g/mol. Its IUPAC name is [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid
PubChem CID140872345
Molecular FormulaC15H23BN4O4
Molecular Weight334.19 g/mol
Exact Mass334.18
IUPAC Name[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCO[C@H]1CCN(C(=O)N2CCN(c3ccc(B(O)O)cn3)CC2)C1
InChIInChI=1S/C15H23BN4O4/c1-24-13-4-5-20(11-13)15(21)19-8-6-18(7-9-19)14-3-2-12(10-17-14)16(22)23/h2-3,10,13,22-23H,4-9,11H2,1H3/t13-/m0/s1
InChIKeyQANRHQMZBFSZFK-ZDUSSCGKSA-N
XLogP-1.28
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-[6-[4-(3-methoxypyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134496351
6-methoxy-4-[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134437008
[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]boronic acid
CID 129407137
[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844386
(3-methoxypyrrolidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752724
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 99874418
6-(3-methoxyazetidin-1-yl)pyridine-3-carboxylic acid
CID 121201375
1-[6-(3-methoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 103894520
1-(5-borono-2-pyridinyl)-4-ethylpiperidine-4-carboxylic acid
CID 140872513
5-chloro-2-(4-methoxypiperidin-1-yl)pyridine
CID 66233187
6-(3-methoxypyrrolidin-1-yl)pyridazine-3-carboxylic acid
CID 103534319
(5-hydrazinyl-2-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103538701

Frequently Asked Questions

What is the IUPAC name of [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid (CID 140872345) is [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid is CO[C@H]1CCN(C(=O)N2CCN(c3ccc(B(O)O)cn3)CC2)C1.
What is the InChIKey of [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is QANRHQMZBFSZFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23BN4O4/c1-24-13-4-5-20(11-13)15(21)19-8-6-18(7-9-19)14-3-2-12(10-17-14)16(22)23/h2-3,10,13,22-23H,4-9,11H2,1H3/t13-/m0/s1.
What are the key properties of [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid?
[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 334.19 g/mol, XLogP of -1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 140872345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).