methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid

C19H22ClN3O5 — CID 162171346

IUPACmethyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CCl)nc1.O=C(O)c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C11H14N2O3.C8H8ClNO2/c14-11(15)9-1-2-10(12-7-9)8-13-3-5-16-6-4-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-2,7H,3-6,8H2,(H,14,15);2-3,5H,4H2,1H3
InChIKeyZNVIRAXXRHYLIU-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.22
Rot. Bonds5

About methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid

methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid (PubChem CID 162171346) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
PubChem CID162171346
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Namemethyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(CCl)nc1.O=C(O)c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C11H14N2O3.C8H8ClNO2/c14-11(15)9-1-2-10(12-7-9)8-13-3-5-16-6-4-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-2,7H,3-6,8H2,(H,14,15);2-3,5H,4H2,1H3
InChIKeyZNVIRAXXRHYLIU-UHFFFAOYSA-N
XLogP2.22
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-oxobutanoate
CID 11266319
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
lithium 6-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 118364714
methyl 6-[(4-cyano-4-methylpiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 107160829
methyl 6-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyridine-3-carboxylate
CID 113282021
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 59240637
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
CID 142435878
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
CID 22217980
dimethyl 5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 9045335

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid (CID 162171346) is methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid is COC(=O)c1ccc(CCl)nc1.O=C(O)c1ccc(CN2CCOCC2)nc1.
What is the InChIKey of methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid?
The InChIKey is ZNVIRAXXRHYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.C8H8ClNO2/c14-11(15)9-1-2-10(12-7-9)8-13-3-5-16-6-4-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-2,7H,3-6,8H2,(H,14,15);2-3,5H,4H2,1H3.
What are the key properties of methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid?
methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 162171346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).