(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C14H16N2O4 — CID 107525643

IUPAC(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)NCC1CCCO1
InChIInChI=1S/C14H16N2O4/c17-12(18)6-5-10-3-1-7-15-13(10)14(19)16-9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,16,19)(H,17,18)/b6-5+
InChIKeySHUXZAIZHQCEHU-AATRIKPKSA-N
MW276.29 g/mol
LogP1.09
Rot. Bonds5

About (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525643) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525643
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)NCC1CCCO1
InChIInChI=1S/C14H16N2O4/c17-12(18)6-5-10-3-1-7-15-13(10)14(19)16-9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,16,19)(H,17,18)/b6-5+
InChIKeySHUXZAIZHQCEHU-AATRIKPKSA-N
XLogP1.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(2-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525993
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
N-[[(2S)-oxolan-2-yl]methyl]-2-phenoxypyridine-3-carboxamide
CID 32688545
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
N-(oxolan-2-ylmethyl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681810
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-(3-aminoprop-1-ynyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
CID 107524152
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107525643) is (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)NCC1CCCO1.
What is the InChIKey of (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SHUXZAIZHQCEHU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12(18)6-5-10-3-1-7-15-13(10)14(19)16-9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,16,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).