methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate

C13H16N2O4 — CID 117002275

IUPACmethyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN)COC2=O)c1
InChIInChI=1S/C13H16N2O4/c1-18-12(16)10-3-2-4-11(5-10)15-7-9(6-14)8-19-13(15)17/h2-5,9H,6-8,14H2,1H3
InChIKeyOLXBIQZURCVKRS-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate

methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate (PubChem CID 117002275) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
PubChem CID117002275
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN)COC2=O)c1
InChIInChI=1S/C13H16N2O4/c1-18-12(16)10-3-2-4-11(5-10)15-7-9(6-14)8-19-13(15)17/h2-5,9H,6-8,14H2,1H3
InChIKeyOLXBIQZURCVKRS-UHFFFAOYSA-N
XLogP1.00
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011573
methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
5-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-1,3-oxazinan-2-one
CID 117002268
2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002175
methyl 3-(3-oxomorpholin-4-yl)benzoate
CID 165482126
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
5-(aminomethyl)-3-(2,5-dimethylphenyl)-1,3-oxazinan-2-one
CID 117002233
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
CID 117010018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate?
The IUPAC name of methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate (CID 117002275) is methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate is COC(=O)c1cccc(N2CC(CN)COC2=O)c1.
What is the InChIKey of methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate?
The InChIKey is OLXBIQZURCVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-12(16)10-3-2-4-11(5-10)15-7-9(6-14)8-19-13(15)17/h2-5,9H,6-8,14H2,1H3.
What are the key properties of methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate?
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate is sourced from PubChem (CID 117002275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).