(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate

C16H23NO6 — CID 6914992

IUPAC(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)C(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C16H23NO6/c1-5-20-12-8-11(16(19)23-10(4)15(17)18)9-13(21-6-2)14(12)22-7-3/h8-10H,5-7H2,1-4H3,(H2,17,18)
InChIKeyQTRITNVSECBWAT-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.91
Rot. Bonds9

About (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate

(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate (PubChem CID 6914992) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
PubChem CID6914992
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)C(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C16H23NO6/c1-5-20-12-8-11(16(19)23-10(4)15(17)18)9-13(21-6-2)14(12)22-7-3/h8-10H,5-7H2,1-4H3,(H2,17,18)
InChIKeyQTRITNVSECBWAT-UHFFFAOYSA-N
XLogP1.91
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 1409537

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate (CID 6914992) is (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OC(C)C(N)=O)cc(OCC)c1OCC.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate?
The InChIKey is QTRITNVSECBWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-20-12-8-11(16(19)23-10(4)15(17)18)9-13(21-6-2)14(12)22-7-3/h8-10H,5-7H2,1-4H3,(H2,17,18).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate?
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate has a molecular weight of 325.36 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate is sourced from PubChem (CID 6914992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).