(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H16N2O4 — CID 107526036

IUPAC(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ncccc2/C=C/C(=O)O)CCOC1
InChIInChI=1S/C14H16N2O4/c1-14(6-8-20-9-14)16-13(19)12-10(3-2-7-15-12)4-5-11(17)18/h2-5,7H,6,8-9H2,1H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyBNWFCPBGLYQADI-SNAWJCMRSA-N
MW276.29 g/mol
LogP1.09
Rot. Bonds4

About (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526036) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107526036
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ncccc2/C=C/C(=O)O)CCOC1
InChIInChI=1S/C14H16N2O4/c1-14(6-8-20-9-14)16-13(19)12-10(3-2-7-15-12)4-5-11(17)18/h2-5,7H,6,8-9H2,1H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyBNWFCPBGLYQADI-SNAWJCMRSA-N
XLogP1.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(2-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525993
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107526036) is (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CC1(NC(=O)c2ncccc2/C=C/C(=O)O)CCOC1.
What is the InChIKey of (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BNWFCPBGLYQADI-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(6-8-20-9-14)16-13(19)12-10(3-2-7-15-12)4-5-11(17)18/h2-5,7H,6,8-9H2,1H3,(H,16,19)(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).