methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate

C14H20N2O3 — CID 86788957

IUPACmethyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNCc2cccnc2)CCOCC1
InChIInChI=1S/C14H20N2O3/c1-18-13(17)14(4-7-19-8-5-14)11-16-10-12-3-2-6-15-9-12/h2-3,6,9,16H,4-5,7-8,10-11H2,1H3
InChIKeyUITPNTLBYDVUMZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.14
Rot. Bonds5

About methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate

methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate (PubChem CID 86788957) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate
PubChem CID86788957
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNCc2cccnc2)CCOCC1
InChIInChI=1S/C14H20N2O3/c1-18-13(17)14(4-7-19-8-5-14)11-16-10-12-3-2-6-15-9-12/h2-3,6,9,16H,4-5,7-8,10-11H2,1H3
InChIKeyUITPNTLBYDVUMZ-UHFFFAOYSA-N
XLogP1.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]oxane-4-carboxylate
CID 75504129
methyl 4-[(2-pyridin-3-ylphenyl)methyl]oxane-4-carboxylate
CID 66509286
1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
CID 116603133
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
N-[(1-ethylcyclopropyl)methyl]-1-pyridin-3-ylmethanamine
CID 103735457
N-[(1-methylcyclopentyl)methyl]-1-pyridin-3-ylmethanamine
CID 63822892
N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1-pyridin-3-ylmethanamine
CID 71860476
methyl 4-[(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)methyl]oxane-4-carboxylate
CID 86788961
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
4-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 110935707

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate (CID 86788957) is methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate is COC(=O)C1(CNCc2cccnc2)CCOCC1.
What is the InChIKey of methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate?
The InChIKey is UITPNTLBYDVUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-18-13(17)14(4-7-19-8-5-14)11-16-10-12-3-2-6-15-9-12/h2-3,6,9,16H,4-5,7-8,10-11H2,1H3.
What are the key properties of methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate?
methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate is sourced from PubChem (CID 86788957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).