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

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Related Compounds

tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate
CID 90375071
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
CID 143070569
ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
CID 146644379
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
CID 102228605
tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
CID 159460523

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).