methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate

C13H14N4O4 — CID 7706021

IUPACmethyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)NC3CC3)c2c1
InChIInChI=1S/C13H14N4O4/c1-20-13(19)8-2-5-10-11(6-8)17(16-15-10)21-7-12(18)14-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,14,18)
InChIKeyCFDHRARCDOGQCS-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.07
Rot. Bonds5

About methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate

methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate (PubChem CID 7706021) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
PubChem CID7706021
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)NC3CC3)c2c1
InChIInChI=1S/C13H14N4O4/c1-20-13(19)8-2-5-10-11(6-8)17(16-15-10)21-7-12(18)14-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,14,18)
InChIKeyCFDHRARCDOGQCS-UHFFFAOYSA-N
XLogP-0.07
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706166
methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706094
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
methyl 3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705969
methyl 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706071
methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705944
methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706238
N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16545352
2-(6-chlorobenzotriazol-1-yl)oxy-N-propylacetamide
CID 7696914
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 2128006
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate (CID 7706021) is methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCC(=O)NC3CC3)c2c1.
What is the InChIKey of methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The InChIKey is CFDHRARCDOGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-20-13(19)8-2-5-10-11(6-8)17(16-15-10)21-7-12(18)14-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,14,18).
What are the key properties of methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate has a molecular weight of 290.28 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7706021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).