N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid

C7H12BN3O3 — CID 140926186

IUPACN-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid
SMILESCB(O)NC(Cc1cnc[nH]1)OC=O
InChIInChI=1S/C7H12BN3O3/c1-8(13)11-7(14-5-12)2-6-3-9-4-10-6/h3-5,7,11,13H,2H2,1H3,(H,9,10)
InChIKeyJTSWPWBYRIAZCG-UHFFFAOYSA-N
MW197.00 g/mol
LogP-0.85
Rot. Bonds6

About N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid

N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid (PubChem CID 140926186) has the molecular formula C7H12BN3O3 and a molecular weight of 197.00 g/mol. Its IUPAC name is N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid
PubChem CID140926186
Molecular FormulaC7H12BN3O3
Molecular Weight197.00 g/mol
Exact Mass197.10
IUPAC NameN-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid
SMILESCB(O)NC(Cc1cnc[nH]1)OC=O
InChIInChI=1S/C7H12BN3O3/c1-8(13)11-7(14-5-12)2-6-3-9-4-10-6/h3-5,7,11,13H,2H2,1H3,(H,9,10)
InChIKeyJTSWPWBYRIAZCG-UHFFFAOYSA-N
XLogP-0.85
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
CID 131859289
2-(1H-imidazol-5-ylmethyl)butanal
CID 121486226
[2-(1H-imidazol-5-yl)-1-pyridin-3-ylethyl] formate
CID 174680806
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
CID 87164507
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
ethyl formate;5-ethyl-1H-imidazole
CID 175286438
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687

Frequently Asked Questions

What is the IUPAC name of N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid?
The IUPAC name of N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid (CID 140926186) is N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid.
What is the SMILES notation for N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid?
The canonical SMILES for N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid is CB(O)NC(Cc1cnc[nH]1)OC=O.
What is the InChIKey of N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid?
The InChIKey is JTSWPWBYRIAZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O3/c1-8(13)11-7(14-5-12)2-6-3-9-4-10-6/h3-5,7,11,13H,2H2,1H3,(H,9,10).
What are the key properties of N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid?
N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid has a molecular weight of 197.00 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-formyloxy-2-(1H-imidazol-5-yl)ethyl]-methylboronamidic acid is sourced from PubChem (CID 140926186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).