[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C17H21NO5 — CID 8600681

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCNC(=O)[C@H](C)OC(=O)c1oc2ccccc2c1COCC
InChIInChI=1S/C17H21NO5/c1-4-18-16(19)11(3)22-17(20)15-13(10-21-5-2)12-8-6-7-9-14(12)23-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyIVWXXHHEWVMMNZ-NSHDSACASA-N
MW319.36 g/mol
LogP2.65
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8600681) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8600681
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCNC(=O)[C@H](C)OC(=O)c1oc2ccccc2c1COCC
InChIInChI=1S/C17H21NO5/c1-4-18-16(19)11(3)22-17(20)15-13(10-21-5-2)12-8-6-7-9-14(12)23-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyIVWXXHHEWVMMNZ-NSHDSACASA-N
XLogP2.65
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7480870
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520011
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988040
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091738
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960990

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 8600681) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCNC(=O)[C@H](C)OC(=O)c1oc2ccccc2c1COCC.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is IVWXXHHEWVMMNZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-18-16(19)11(3)22-17(20)15-13(10-21-5-2)12-8-6-7-9-14(12)23-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).