ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate

C11H17NO4 — CID 135428934

IUPACethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
SMILESCCOC(=O)/C(C1=N[C@H](CO)CC1)=C(\C)O
InChIInChI=1S/C11H17NO4/c1-3-16-11(15)10(7(2)14)9-5-4-8(6-13)12-9/h8,13-14H,3-6H2,1-2H3/b10-7+/t8-/m0/s1
InChIKeyLHTODYDUHKFYGS-VKHJRQFRSA-N
MW227.26 g/mol
LogP0.98
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate

ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate (PubChem CID 135428934) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
PubChem CID135428934
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
SMILESCCOC(=O)/C(C1=N[C@H](CO)CC1)=C(\C)O
InChIInChI=1S/C11H17NO4/c1-3-16-11(15)10(7(2)14)9-5-4-8(6-13)12-9/h8,13-14H,3-6H2,1-2H3/b10-7+/t8-/m0/s1
InChIKeyLHTODYDUHKFYGS-VKHJRQFRSA-N
XLogP0.98
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate (CID 135428934) is ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate is CCOC(=O)/C(C1=N[C@H](CO)CC1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
The InChIKey is LHTODYDUHKFYGS-VKHJRQFRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-16-11(15)10(7(2)14)9-5-4-8(6-13)12-9/h8,13-14H,3-6H2,1-2H3/b10-7+/t8-/m0/s1.
What are the key properties of ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate is sourced from PubChem (CID 135428934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).