methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate

C13H18N2O3 — CID 116912933

IUPACmethyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(C(c2cccnc2)N(C)C)COC1
InChIInChI=1S/C13H18N2O3/c1-15(2)11(10-5-4-6-14-7-10)13(8-18-9-13)12(16)17-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHGRZZDZDBHDGEW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate

methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate (PubChem CID 116912933) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate
PubChem CID116912933
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(C(c2cccnc2)N(C)C)COC1
InChIInChI=1S/C13H18N2O3/c1-15(2)11(10-5-4-6-14-7-10)13(8-18-9-13)12(16)17-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHGRZZDZDBHDGEW-UHFFFAOYSA-N
XLogP0.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[dimethylamino-(4-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116912762
3-(dimethylamino)-3-pyridin-3-ylpropanoic acid
CID 64526600
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
2-(dimethylamino)-2-pyridin-3-ylacetamide;dihydrochloride
CID 67492420
3-[methyl(pyridin-3-yl)carbamoyl]oxetane-3-carboxylic acid
CID 115184956
3-[methylamino(pyridin-3-yl)methyl]oxetane-3-carbonitrile
CID 116959304
2-(dimethylamino)-2-pyridin-3-ylethanol
CID 54775729
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
2-hydroxy-N,N-dimethyl-2-pyridin-3-ylacetamide
CID 83529938
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
CID 23590816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate (CID 116912933) is methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate is COC(=O)C1(C(c2cccnc2)N(C)C)COC1.
What is the InChIKey of methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate?
The InChIKey is HGRZZDZDBHDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)11(10-5-4-6-14-7-10)13(8-18-9-13)12(16)17-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate?
methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[dimethylamino(pyridin-3-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116912933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).