diethyl 2-(benzotriazol-1-ylmethyl)propanedioate

C14H17N3O4 — CID 10039908

IUPACdiethyl 2-(benzotriazol-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cn1nnc2ccccc21)C(=O)OCC
InChIInChI=1S/C14H17N3O4/c1-3-20-13(18)10(14(19)21-4-2)9-17-12-8-6-5-7-11(12)15-16-17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyDSOZXRXRNVBOCQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.17
Rot. Bonds6

About diethyl 2-(benzotriazol-1-ylmethyl)propanedioate

diethyl 2-(benzotriazol-1-ylmethyl)propanedioate (PubChem CID 10039908) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is diethyl 2-(benzotriazol-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(benzotriazol-1-ylmethyl)propanedioate
PubChem CID10039908
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namediethyl 2-(benzotriazol-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cn1nnc2ccccc21)C(=O)OCC
InChIInChI=1S/C14H17N3O4/c1-3-20-13(18)10(14(19)21-4-2)9-17-12-8-6-5-7-11(12)15-16-17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyDSOZXRXRNVBOCQ-UHFFFAOYSA-N
XLogP1.17
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate
CID 65441830
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391
acetic acid;1-octylbenzotriazole
CID 175150004
1-tridecylbenzotriazole
CID 21059042
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzotriazol-1-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(benzotriazol-1-ylmethyl)propanedioate (CID 10039908) is diethyl 2-(benzotriazol-1-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(benzotriazol-1-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(benzotriazol-1-ylmethyl)propanedioate is CCOC(=O)C(Cn1nnc2ccccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-(benzotriazol-1-ylmethyl)propanedioate?
The InChIKey is DSOZXRXRNVBOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-20-13(18)10(14(19)21-4-2)9-17-12-8-6-5-7-11(12)15-16-17/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(benzotriazol-1-ylmethyl)propanedioate?
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate has a molecular weight of 291.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzotriazol-1-ylmethyl)propanedioate is sourced from PubChem (CID 10039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).