methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate

C10H15NO3 — CID 135471760

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

About methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate

methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate (PubChem CID 135471760) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate
PubChem CID135471760
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate
SMILESCC/C(O)=C(\C(=O)OC)C1=NCCC1
InChIInChI=1S/C10H15NO3/c1-3-8(12)9(10(13)14-2)7-5-4-6-11-7/h12H,3-6H2,1-2H3/b9-8+
InChIKeyXQYWGLPVSALSIA-CMDGGOBGSA-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 methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate?
The IUPAC name of methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate (CID 135471760) is methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate.
What is the SMILES notation for methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate?
The canonical SMILES for methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate is CC/C(O)=C(\C(=O)OC)C1=NCCC1.
What is the InChIKey of methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate?
The InChIKey is XQYWGLPVSALSIA-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-8(12)9(10(13)14-2)7-5-4-6-11-7/h12H,3-6H2,1-2H3/b9-8+.
What are the key properties of methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate?
methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-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 methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate is sourced from PubChem (CID 135471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).