methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate

C13H18N2O4 — CID 166136555

IUPACmethyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cc(NC[C@@H]2CCO2)c(N)c(OC)c1
InChIInChI=1S/C13H18N2O4/c1-17-11-6-8(13(16)18-2)5-10(12(11)14)15-7-9-3-4-19-9/h5-6,9,15H,3-4,7,14H2,1-2H3/t9-/m0/s1
InChIKeyDXPXAVQAGABVNV-VIFPVBQESA-N
MW266.30 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 166136555) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID166136555
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cc(NC[C@@H]2CCO2)c(N)c(OC)c1
InChIInChI=1S/C13H18N2O4/c1-17-11-6-8(13(16)18-2)5-10(12(11)14)15-7-9-3-4-19-9/h5-6,9,15H,3-4,7,14H2,1-2H3/t9-/m0/s1
InChIKeyDXPXAVQAGABVNV-VIFPVBQESA-N
XLogP1.26
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate with MolForge

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Related Compounds

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
CID 175531928
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
CID 122501341
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22543090
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 166136555) is methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1cc(NC[C@@H]2CCO2)c(N)c(OC)c1.
What is the InChIKey of methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is DXPXAVQAGABVNV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-11-6-8(13(16)18-2)5-10(12(11)14)15-7-9-3-4-19-9/h5-6,9,15H,3-4,7,14H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate?
methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 266.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 166136555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).