(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid

C11H15NO4 — CID 23631008

IUPAC(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
SMILESCCOC(=O)N1CCC=C(/C=C/C(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)12-7-3-4-9(8-12)5-6-10(13)14/h4-6H,2-3,7-8H2,1H3,(H,13,14)/b6-5+
InChIKeyFBBDQQIQFSALRP-AATRIKPKSA-N
MW225.24 g/mol
LogP1.42
Rot. Bonds3

About (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid

(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid (PubChem CID 23631008) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
PubChem CID23631008
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
SMILESCCOC(=O)N1CCC=C(/C=C/C(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)12-7-3-4-9(8-12)5-6-10(13)14/h4-6H,2-3,7-8H2,1H3,(H,13,14)/b6-5+
InChIKeyFBBDQQIQFSALRP-AATRIKPKSA-N
XLogP1.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid (CID 23631008) is (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid is CCOC(=O)N1CCC=C(/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The InChIKey is FBBDQQIQFSALRP-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(15)12-7-3-4-9(8-12)5-6-10(13)14/h4-6H,2-3,7-8H2,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
(E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethoxycarbonyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 23631008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).