ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate

C15H21NO4 — CID 58077318

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-5-19-14(18)11-8-9-16-12(10-11)6-7-13(17)20-15(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyVLOCLDVUVCCWEG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate

ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate (PubChem CID 58077318) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
PubChem CID58077318
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-5-19-14(18)11-8-9-16-12(10-11)6-7-13(17)20-15(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyVLOCLDVUVCCWEG-UHFFFAOYSA-N
XLogP2.53
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate 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 ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate (CID 58077318) is ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate?
The InChIKey is VLOCLDVUVCCWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-19-14(18)11-8-9-16-12(10-11)6-7-13(17)20-15(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate is sourced from PubChem (CID 58077318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).