(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H16N2O5 — CID 107525770

IUPAC(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)N(CCO)CCO
InChIInChI=1S/C13H16N2O5/c16-8-6-15(7-9-17)13(20)12-10(2-1-5-14-12)3-4-11(18)19/h1-5,16-17H,6-9H2,(H,18,19)/b4-3+
InChIKeyZGSMJCLRYWTXHN-ONEGZZNKSA-N
MW280.28 g/mol
LogP-0.39
Rot. Bonds7

About (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525770) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107525770
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)N(CCO)CCO
InChIInChI=1S/C13H16N2O5/c16-8-6-15(7-9-17)13(20)12-10(2-1-5-14-12)3-4-11(18)19/h1-5,16-17H,6-9H2,(H,18,19)/b4-3+
InChIKeyZGSMJCLRYWTXHN-ONEGZZNKSA-N
XLogP-0.39
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,N-bis(2-hydroxyethyl)pyridine-2-carboxamide
CID 104741768
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107525770) is (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)N(CCO)CCO.
What is the InChIKey of (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZGSMJCLRYWTXHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-8-6-15(7-9-17)13(20)12-10(2-1-5-14-12)3-4-11(18)19/h1-5,16-17H,6-9H2,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).