[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

C14H17NO5 — CID 2592182

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC
InChIInChI=1S/C14H17NO5/c1-18-11-6-3-9(7-12(11)19-2)14(17)20-8-13(16)15-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,15,16)
InChIKeyOEIOHHDCCLYGJN-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.14
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 2592182) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID2592182
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC
InChIInChI=1S/C14H17NO5/c1-18-11-6-3-9(7-12(11)19-2)14(17)20-8-13(16)15-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,15,16)
InChIKeyOEIOHHDCCLYGJN-UHFFFAOYSA-N
XLogP1.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 2592182) is [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is OEIOHHDCCLYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-18-11-6-3-9(7-12(11)19-2)14(17)20-8-13(16)15-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 279.29 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2592182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).