tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate

C15H21NO3 — CID 174510681

IUPACtert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCOCc1ncc(C)cc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-11-8-12(13(10-18-5)16-9-11)6-7-14(17)19-15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyJKJOSOSCWHDIBB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate

tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate (PubChem CID 174510681) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate
PubChem CID174510681
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCOCc1ncc(C)cc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-11-8-12(13(10-18-5)16-9-11)6-7-14(17)19-15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyJKJOSOSCWHDIBB-UHFFFAOYSA-N
XLogP2.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate (CID 174510681) is tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate is COCc1ncc(C)cc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate?
The InChIKey is JKJOSOSCWHDIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-8-12(13(10-18-5)16-9-11)6-7-14(17)19-15(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate?
tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 174510681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).