benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate

C13H12N4O3 — CID 163691874

IUPACbenzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
SMILESO=C(CCN1CC=CC1=O)On1nnc2ccccc21
InChIInChI=1S/C13H12N4O3/c18-12-6-3-8-16(12)9-7-13(19)20-17-11-5-2-1-4-10(11)14-15-17/h1-6H,7-9H2
InChIKeyJTQKMMPCGWXCCI-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.17
Rot. Bonds4

About benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate

benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate (PubChem CID 163691874) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
PubChem CID163691874
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Namebenzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
SMILESO=C(CCN1CC=CC1=O)On1nnc2ccccc21
InChIInChI=1S/C13H12N4O3/c18-12-6-3-8-16(12)9-7-13(19)20-17-11-5-2-1-4-10(11)14-15-17/h1-6H,7-9H2
InChIKeyJTQKMMPCGWXCCI-UHFFFAOYSA-N
XLogP0.17
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
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CID 10290998
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
CID 102387166
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 155638403
ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359
(2S)-1-(benzotriazol-1-yloxy)propan-2-ol
CID 130556874
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate?
The IUPAC name of benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate (CID 163691874) is benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate.
What is the SMILES notation for benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate?
The canonical SMILES for benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate is O=C(CCN1CC=CC1=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate?
The InChIKey is JTQKMMPCGWXCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-12-6-3-8-16(12)9-7-13(19)20-17-11-5-2-1-4-10(11)14-15-17/h1-6H,7-9H2.
What are the key properties of benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate?
benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate has a molecular weight of 272.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate is sourced from PubChem (CID 163691874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).