ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate

C16H21NO5 — CID 91294786

IUPACethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)C1CCc2cc(NC(C)=O)ccc2O1
InChIInChI=1S/C16H21NO5/c1-3-21-16(20)13(9-18)15-6-4-11-8-12(17-10(2)19)5-7-14(11)22-15/h5,7-8,13,15,18H,3-4,6,9H2,1-2H3,(H,17,19)
InChIKeyJYUNJEKEGPLVHT-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate

ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate (PubChem CID 91294786) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate
PubChem CID91294786
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)C1CCc2cc(NC(C)=O)ccc2O1
InChIInChI=1S/C16H21NO5/c1-3-21-16(20)13(9-18)15-6-4-11-8-12(17-10(2)19)5-7-14(11)22-15/h5,7-8,13,15,18H,3-4,6,9H2,1-2H3,(H,17,19)
InChIKeyJYUNJEKEGPLVHT-UHFFFAOYSA-N
XLogP1.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate (CID 91294786) is ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate is CCOC(=O)C(CO)C1CCc2cc(NC(C)=O)ccc2O1.
What is the InChIKey of ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate?
The InChIKey is JYUNJEKEGPLVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-16(20)13(9-18)15-6-4-11-8-12(17-10(2)19)5-7-14(11)22-15/h5,7-8,13,15,18H,3-4,6,9H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate?
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate has a molecular weight of 307.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 91294786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).