2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid

C17H31BN4O4 — CID 54588311

IUPAC2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid
SMILESCc1cc(CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)n(C)n1
InChIInChI=1S/C17H31BN4O4/c1-13-11-15(21(2)20-13)12-22-9-5-14(6-10-22)17(19,16(23)24)7-3-4-8-18(25)26/h11,14,25-26H,3-10,12,19H2,1-2H3,(H,23,24)
InChIKeyYHGHOTNPSQNWST-UHFFFAOYSA-N
MW366.27 g/mol
LogP0.37
Rot. Bonds9

About 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid (PubChem CID 54588311) has the molecular formula C17H31BN4O4 and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid
PubChem CID54588311
Molecular FormulaC17H31BN4O4
Molecular Weight366.27 g/mol
Exact Mass366.24
IUPAC Name2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid
SMILESCc1cc(CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)n(C)n1
InChIInChI=1S/C17H31BN4O4/c1-13-11-15(21(2)20-13)12-22-9-5-14(6-10-22)17(19,16(23)24)7-3-4-8-18(25)26/h11,14,25-26H,3-10,12,19H2,1-2H3,(H,23,24)
InChIKeyYHGHOTNPSQNWST-UHFFFAOYSA-N
XLogP0.37
TPSA124.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid (CID 54588311) is 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid is Cc1cc(CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)n(C)n1.
What is the InChIKey of 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid?
The InChIKey is YHGHOTNPSQNWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BN4O4/c1-13-11-15(21(2)20-13)12-22-9-5-14(6-10-22)17(19,16(23)24)7-3-4-8-18(25)26/h11,14,25-26H,3-10,12,19H2,1-2H3,(H,23,24).
What are the key properties of 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid has a molecular weight of 366.27 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 54588311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).