methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate

C13H17NO4 — CID 175531928

IUPACmethyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCC2CCO2)ccc1OC
InChIInChI=1S/C13H17NO4/c1-16-12-4-3-9(7-11(12)13(15)17-2)14-8-10-5-6-18-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyOWUGOSGGSUKEQG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate

methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate (PubChem CID 175531928) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
PubChem CID175531928
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCC2CCO2)ccc1OC
InChIInChI=1S/C13H17NO4/c1-16-12-4-3-9(7-11(12)13(15)17-2)14-8-10-5-6-18-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyOWUGOSGGSUKEQG-UHFFFAOYSA-N
XLogP1.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136555
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
methyl 5-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]-2-methoxybenzoate
CID 100763279
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
2-methoxy-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]benzamide
CID 113025379
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
3,4,5-trimethoxy-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]benzamide
CID 113025389
methyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155095941
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate
CID 175243060

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate (CID 175531928) is methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate is COC(=O)c1cc(NCC2CCO2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate?
The InChIKey is OWUGOSGGSUKEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-12-4-3-9(7-11(12)13(15)17-2)14-8-10-5-6-18-10/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate?
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate is sourced from PubChem (CID 175531928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).