ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate

C10H15NO3 — CID 135546062

IUPACethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C1=NCCC1)=C(\C)O
InChIInChI=1S/C10H15NO3/c1-3-14-10(13)9(7(2)12)8-5-4-6-11-8/h12H,3-6H2,1-2H3/b9-7+
InChIKeyZAQIHOJCMWUCLR-VQHVLOKHSA-N
MW197.23 g/mol
LogP1.62
Rot. Bonds3

About ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate

ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate (PubChem CID 135546062) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate
PubChem CID135546062
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C1=NCCC1)=C(\C)O
InChIInChI=1S/C10H15NO3/c1-3-14-10(13)9(7(2)12)8-5-4-6-11-8/h12H,3-6H2,1-2H3/b9-7+
InChIKeyZAQIHOJCMWUCLR-VQHVLOKHSA-N
XLogP1.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate (CID 135546062) is ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate is CCOC(=O)/C(C1=NCCC1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate?
The InChIKey is ZAQIHOJCMWUCLR-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-14-10(13)9(7(2)12)8-5-4-6-11-8/h12H,3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate?
ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135546062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).