methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate

C12H16N2O3 — CID 170548781

IUPACmethyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(N)C[C@@H]2CCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(7-9)14(13)8-11-5-6-17-11/h2-4,7,11H,5-6,8,13H2,1H3/t11-/m0/s1
InChIKeyNEQAFNCBOSBMPD-NSHDSACASA-N
MW236.27 g/mol
LogP0.94
Rot. Bonds4

About methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate

methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate (PubChem CID 170548781) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate
PubChem CID170548781
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(N)C[C@@H]2CCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(7-9)14(13)8-11-5-6-17-11/h2-4,7,11H,5-6,8,13H2,1H3/t11-/m0/s1
InChIKeyNEQAFNCBOSBMPD-NSHDSACASA-N
XLogP0.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-(dimethylamino)-N-[2-[(2R)-oxolan-2-yl]ethyl]benzamide
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CID 159558349
CID 70265363
CID 70265363
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate?
The IUPAC name of methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate (CID 170548781) is methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate.
What is the SMILES notation for methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate?
The canonical SMILES for methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate is COC(=O)c1cccc(N(N)C[C@@H]2CCO2)c1.
What is the InChIKey of methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate?
The InChIKey is NEQAFNCBOSBMPD-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-12(15)9-3-2-4-10(7-9)14(13)8-11-5-6-17-11/h2-4,7,11H,5-6,8,13H2,1H3/t11-/m0/s1.
What are the key properties of methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate?
methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate has a molecular weight of 236.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate is sourced from PubChem (CID 170548781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).