3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate

C13H19NO4 — CID 78831559

IUPAC3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)OCCCc1cccnc1
InChIInChI=1S/C13H19NO4/c1-16-8-9-17-11-13(15)18-7-3-5-12-4-2-6-14-10-12/h2,4,6,10H,3,5,7-9,11H2,1H3
InChIKeyDZRDLNLFRZGQES-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.22
Rot. Bonds9

About 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate

3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate (PubChem CID 78831559) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
PubChem CID78831559
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
SMILESCOCCOCC(=O)OCCCc1cccnc1
InChIInChI=1S/C13H19NO4/c1-16-8-9-17-11-13(15)18-7-3-5-12-4-2-6-14-10-12/h2,4,6,10H,3,5,7-9,11H2,1H3
InChIKeyDZRDLNLFRZGQES-UHFFFAOYSA-N
XLogP1.22
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
2-(2-pyridin-3-ylethoxy)acetic acid
CID 83530002
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
CID 78848148
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate (CID 78831559) is 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate is COCCOCC(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate?
The InChIKey is DZRDLNLFRZGQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-16-8-9-17-11-13(15)18-7-3-5-12-4-2-6-14-10-12/h2,4,6,10H,3,5,7-9,11H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate?
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate has a molecular weight of 253.30 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 78831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).