[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate

C14H19NO5 — CID 2516356

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NC(C)C)c1
InChIInChI=1S/C14H19NO5/c1-9(2)15-13(16)8-20-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyPNVYUXJYEBINMS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.39
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate (PubChem CID 2516356) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
PubChem CID2516356
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NC(C)C)c1
InChIInChI=1S/C14H19NO5/c1-9(2)15-13(16)8-20-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyPNVYUXJYEBINMS-UHFFFAOYSA-N
XLogP1.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
2-(3-methoxyphenoxy)-N-propan-2-ylacetamide
CID 4149029
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate (CID 2516356) is [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)NC(C)C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The InChIKey is PNVYUXJYEBINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)15-13(16)8-20-14(17)10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate has a molecular weight of 281.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2516356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).