3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C15H18N2O4 — CID 76951246

IUPAC3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NCC2CCOCC2)c1
InChIInChI=1S/C15H18N2O4/c18-14(19)2-1-12-7-13(10-16-8-12)15(20)17-9-11-3-5-21-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,17,20)(H,18,19)
InChIKeyNGOMLXUPYWFAGM-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.34
Rot. Bonds5

About 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76951246) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76951246
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NCC2CCOCC2)c1
InChIInChI=1S/C15H18N2O4/c18-14(19)2-1-12-7-13(10-16-8-12)15(20)17-9-11-3-5-21-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,17,20)(H,18,19)
InChIKeyNGOMLXUPYWFAGM-UHFFFAOYSA-N
XLogP1.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76951246) is 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cncc(C(=O)NCC2CCOCC2)c1.
What is the InChIKey of 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NGOMLXUPYWFAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)2-1-12-7-13(10-16-8-12)15(20)17-9-11-3-5-21-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76951246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).