methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate

C12H16N2O4 — CID 114198641

IUPACmethyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)CCNCc1ncccc1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-17-11(15)5-7-13-8-10-9(12(16)18-2)4-3-6-14-10/h3-4,6,13H,5,7-8H2,1-2H3
InChIKeyQLVCYBPPWSJVRF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds6

About methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate

methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 114198641) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate
PubChem CID114198641
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)CCNCc1ncccc1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-17-11(15)5-7-13-8-10-9(12(16)18-2)4-3-6-14-10/h3-4,6,13H,5,7-8H2,1-2H3
InChIKeyQLVCYBPPWSJVRF-UHFFFAOYSA-N
XLogP0.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,3,3-trimethylbutylamino)methyl]pyridine-3-carboxylate
CID 114198781
methyl 2-[[(1-ethylcyclobutyl)amino]methyl]pyridine-3-carboxylate
CID 114198795
CID 87392386
CID 87392386
methyl 3-[(2-methylpyridine-3-carbonyl)amino]propanoate
CID 78950792
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
methyl 2-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-3-carboxylate
CID 62005155
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate
CID 114198895
methyl 3-[(2-methyl-4-pyridinyl)methylamino]propanoate
CID 176820341
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate
CID 114198927
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate (CID 114198641) is methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate is COC(=O)CCNCc1ncccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is QLVCYBPPWSJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)5-7-13-8-10-9(12(16)18-2)4-3-6-14-10/h3-4,6,13H,5,7-8H2,1-2H3.
What are the key properties of methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate?
methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114198641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).