ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate

C9H13NO2 — CID 170181231

IUPACethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CNCC1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+
InChIKeyNGDAKZNEVAPXDO-ONEGZZNKSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds3

About ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate

ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate (PubChem CID 170181231) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
PubChem CID170181231
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CNCC1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+
InChIKeyNGDAKZNEVAPXDO-ONEGZZNKSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10487745
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ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815
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ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
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ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate (CID 170181231) is ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CNCC1.
What is the InChIKey of ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate?
The InChIKey is NGDAKZNEVAPXDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate?
ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate is sourced from PubChem (CID 170181231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).