ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate

C16H19NO4 — CID 135064342

IUPACethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate
SMILESCCOC(=O)CCC1(O)C=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-21-15(19)9-11-16(20)10-8-14(18)17(16)12-13-6-4-3-5-7-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyRBWKDYOJFUKASA-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.62
Rot. Bonds6

About ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate

ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate (PubChem CID 135064342) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate
PubChem CID135064342
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate
SMILESCCOC(=O)CCC1(O)C=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-21-15(19)9-11-16(20)10-8-14(18)17(16)12-13-6-4-3-5-7-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyRBWKDYOJFUKASA-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate?
The IUPAC name of ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate (CID 135064342) is ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate is CCOC(=O)CCC1(O)C=CC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate?
The InChIKey is RBWKDYOJFUKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-21-15(19)9-11-16(20)10-8-14(18)17(16)12-13-6-4-3-5-7-13/h3-8,10,20H,2,9,11-12H2,1H3.
What are the key properties of ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate?
ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate is sourced from PubChem (CID 135064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).