(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate

C11H11N2O4- — CID 22139115

IUPAC(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)CNc1ccc(/C=C/C(=O)[O-])cn1
InChIInChI=1S/C11H12N2O4/c1-17-11(16)7-13-9-4-2-8(6-12-9)3-5-10(14)15/h2-6H,7H2,1H3,(H,12,13)(H,14,15)/p-1/b5-3+
InChIKeyCOQWBBKXEGGHQP-HWKANZROSA-M
MW235.22 g/mol
LogP-0.57
Rot. Bonds5

About (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate

(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate (PubChem CID 22139115) has the molecular formula C11H11N2O4- and a molecular weight of 235.22 g/mol. Its IUPAC name is (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
PubChem CID22139115
Molecular FormulaC11H11N2O4-
Molecular Weight235.22 g/mol
Exact Mass235.07
IUPAC Name(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)CNc1ccc(/C=C/C(=O)[O-])cn1
InChIInChI=1S/C11H12N2O4/c1-17-11(16)7-13-9-4-2-8(6-12-9)3-5-10(14)15/h2-6H,7H2,1H3,(H,12,13)(H,14,15)/p-1/b5-3+
InChIKeyCOQWBBKXEGGHQP-HWKANZROSA-M
XLogP-0.57
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate (CID 22139115) is (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate is COC(=O)CNc1ccc(/C=C/C(=O)[O-])cn1.
What is the InChIKey of (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is COQWBBKXEGGHQP-HWKANZROSA-M. The full InChI is InChI=1S/C11H12N2O4/c1-17-11(16)7-13-9-4-2-8(6-12-9)3-5-10(14)15/h2-6H,7H2,1H3,(H,12,13)(H,14,15)/p-1/b5-3+.
What are the key properties of (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate?
(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 235.22 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 22139115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).