1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride

C13H17BClN3O4 — CID 154701296

IUPAC1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCCB1C(=O)O.Cl
InChIInChI=1S/C13H16BN3O4.ClH/c1-9(16-11(18)10-3-6-15-7-4-10)12(19)17-8-2-5-14(17)13(20)21;/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,18)(H,20,21);1H/t9-;/m1./s1
InChIKeyLCAILAILGOZQNE-SBSPUUFOSA-N
MW325.56 g/mol
LogP1.11
Rot. Bonds4

About 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride

1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride (PubChem CID 154701296) has the molecular formula C13H17BClN3O4 and a molecular weight of 325.56 g/mol. Its IUPAC name is 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride
PubChem CID154701296
Molecular FormulaC13H17BClN3O4
Molecular Weight325.56 g/mol
Exact Mass325.10
IUPAC Name1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCCB1C(=O)O.Cl
InChIInChI=1S/C13H16BN3O4.ClH/c1-9(16-11(18)10-3-6-15-7-4-10)12(19)17-8-2-5-14(17)13(20)21;/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,18)(H,20,21);1H/t9-;/m1./s1
InChIKeyLCAILAILGOZQNE-SBSPUUFOSA-N
XLogP1.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.56
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridine-4-carboxamide
CID 110347461
[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 78139880
4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 115730315
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
1-N,3-N-bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11090985
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
5-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyridine-3-carboxamide
CID 47468363
N-[1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 80702651
N-propan-2-yl-4-pyridin-4-ylbenzamide
CID 18337148
3-chloro-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyridine-4-carboxamide
CID 113246489
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride (CID 154701296) is 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride is C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCCB1C(=O)O.Cl.
What is the InChIKey of 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride?
The InChIKey is LCAILAILGOZQNE-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16BN3O4.ClH/c1-9(16-11(18)10-3-6-15-7-4-10)12(19)17-8-2-5-14(17)13(20)21;/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,18)(H,20,21);1H/t9-;/m1./s1.
What are the key properties of 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride?
1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride has a molecular weight of 325.56 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]azaborolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 154701296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).