[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid

C17H20BN5O5 — CID 166432503

IUPAC[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid
SMILESCNC(=O)c1cn(CC2CCCN2C(=O)c2ccc(B(O)O)c(C=O)c2)nn1
InChIInChI=1S/C17H20BN5O5/c1-19-16(25)15-9-22(21-20-15)8-13-3-2-6-23(13)17(26)11-4-5-14(18(27)28)12(7-11)10-24/h4-5,7,9-10,13,27-28H,2-3,6,8H2,1H3,(H,19,25)
InChIKeyXFIWBOMULRGYQD-UHFFFAOYSA-N
MW385.19 g/mol
LogP-1.57
Rot. Bonds6

About [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid

[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid (PubChem CID 166432503) has the molecular formula C17H20BN5O5 and a molecular weight of 385.19 g/mol. Its IUPAC name is [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid
PubChem CID166432503
Molecular FormulaC17H20BN5O5
Molecular Weight385.19 g/mol
Exact Mass385.16
IUPAC Name[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid
SMILESCNC(=O)c1cn(CC2CCCN2C(=O)c2ccc(B(O)O)c(C=O)c2)nn1
InChIInChI=1S/C17H20BN5O5/c1-19-16(25)15-9-22(21-20-15)8-13-3-2-6-23(13)17(26)11-4-5-14(18(27)28)12(7-11)10-24/h4-5,7,9-10,13,27-28H,2-3,6,8H2,1H3,(H,19,25)
InChIKeyXFIWBOMULRGYQD-UHFFFAOYSA-N
XLogP-1.57
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97184481
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
N-methyl-1-[[(2S)-1-methylsulfonylpiperidin-2-yl]methyl]triazole-4-carboxamide
CID 97289660
N-methyl-5-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 95603465
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 120949803
N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
1-[2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229780
1-[[1-(furo[3,2-b]pyridine-5-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
CID 167897579
2H-benzotriazol-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95349539
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid (CID 166432503) is [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid is CNC(=O)c1cn(CC2CCCN2C(=O)c2ccc(B(O)O)c(C=O)c2)nn1.
What is the InChIKey of [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid?
The InChIKey is XFIWBOMULRGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN5O5/c1-19-16(25)15-9-22(21-20-15)8-13-3-2-6-23(13)17(26)11-4-5-14(18(27)28)12(7-11)10-24/h4-5,7,9-10,13,27-28H,2-3,6,8H2,1H3,(H,19,25).
What are the key properties of [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid?
[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid has a molecular weight of 385.19 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid is sourced from PubChem (CID 166432503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).