methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate

C12H16N2O3 — CID 135141200

IUPACmethyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2CCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9/h2-3,6,9,14H,4-5,7,13H2,1H3
InChIKeyCEYHKCZODRRMMV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.26
Rot. Bonds4

About methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate (PubChem CID 135141200) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
PubChem CID135141200
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2CCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9/h2-3,6,9,14H,4-5,7,13H2,1H3
InChIKeyCEYHKCZODRRMMV-UHFFFAOYSA-N
XLogP1.26
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136555
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
CID 175243107
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
CID 114401093
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155095941

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate (CID 135141200) is methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate is COC(=O)c1ccc(N)c(NCC2CCO2)c1.
What is the InChIKey of methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate?
The InChIKey is CEYHKCZODRRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9/h2-3,6,9,14H,4-5,7,13H2,1H3.
What are the key properties of methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate?
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate is sourced from PubChem (CID 135141200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).