(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C19H17NO5 — CID 3326378

IUPAC(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O
InChIInChI=1S/C19H17NO5/c1-12(18(20)21)24-19(22)17-15(11-23-13-7-3-2-4-8-13)14-9-5-6-10-16(14)25-17/h2-10,12H,11H2,1H3,(H2,20,21)
InChIKeyQRVOSMWLOQEFEI-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.04
Rot. Bonds6

About (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 3326378) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID3326378
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O
InChIInChI=1S/C19H17NO5/c1-12(18(20)21)24-19(22)17-15(11-23-13-7-3-2-4-8-13)14-9-5-6-10-16(14)25-17/h2-10,12H,11H2,1H3,(H2,20,21)
InChIKeyQRVOSMWLOQEFEI-UHFFFAOYSA-N
XLogP3.04
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 3326378) is (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is QRVOSMWLOQEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(18(20)21)24-19(22)17-15(11-23-13-7-3-2-4-8-13)14-9-5-6-10-16(14)25-17/h2-10,12H,11H2,1H3,(H2,20,21).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
(1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).