(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid

C11H15NO4 — CID 23568791

IUPAC(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid
SMILESCCOC(=O)N1CCCC=C1/C=C/C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)12-8-4-3-5-9(12)6-7-10(13)14/h5-7H,2-4,8H2,1H3,(H,13,14)/b7-6+
InChIKeyPXXVLEHLPAHZSY-VOTSOKGWSA-N
MW225.24 g/mol
LogP1.76
Rot. Bonds3

About (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid

(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid (PubChem CID 23568791) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid
PubChem CID23568791
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid
SMILESCCOC(=O)N1CCCC=C1/C=C/C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)12-8-4-3-5-9(12)6-7-10(13)14/h5-7H,2-4,8H2,1H3,(H,13,14)/b7-6+
InChIKeyPXXVLEHLPAHZSY-VOTSOKGWSA-N
XLogP1.76
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 ≤ 51.76
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-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid (CID 23568791) is (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid is CCOC(=O)N1CCCC=C1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid?
The InChIKey is PXXVLEHLPAHZSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(15)12-8-4-3-5-9(12)6-7-10(13)14/h5-7H,2-4,8H2,1H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid?
(E)-3-(1-ethoxycarbonyl-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.76, 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-3,4-dihydro-2H-pyridin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 23568791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).