3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C14H16N2O5 — CID 76978753

IUPAC3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCC2COCCO2)nc1
InChIInChI=1S/C14H16N2O5/c17-13(18)4-2-10-1-3-12(15-7-10)14(19)16-8-11-9-20-5-6-21-11/h1-4,7,11H,5-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyITLAVZHWCBDZTD-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.32
Rot. Bonds5

About 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978753) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76978753
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCC2COCCO2)nc1
InChIInChI=1S/C14H16N2O5/c17-13(18)4-2-10-1-3-12(15-7-10)14(19)16-8-11-9-20-5-6-21-11/h1-4,7,11H,5-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyITLAVZHWCBDZTD-UHFFFAOYSA-N
XLogP0.32
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide
CID 97054054
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
N-(1,4-dioxan-2-ylmethyl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107374710
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
3-[6-[1-(oxolan-2-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978832
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76978753) is 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCC2COCCO2)nc1.
What is the InChIKey of 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ITLAVZHWCBDZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(18)4-2-10-1-3-12(15-7-10)14(19)16-8-11-9-20-5-6-21-11/h1-4,7,11H,5-6,8-9H2,(H,16,19)(H,17,18).
What are the key properties of 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).