benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C18H18N2O5 — CID 178171681

IUPACbenzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESO=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C18H18N2O5/c21-18(25-12-13-4-2-1-3-5-13)14-6-7-17(20(22)23)16(10-14)19-11-15-8-9-24-15/h1-7,10,15,19H,8-9,11-12H2/t15-/m0/s1
InChIKeyIWBPUTAADVSRCG-HNNXBMFYSA-N
MW342.35 g/mol
LogP3.15
Rot. Bonds7

About benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 178171681) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namebenzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID178171681
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namebenzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESO=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C18H18N2O5/c21-18(25-12-13-4-2-1-3-5-13)14-6-7-17(20(22)23)16(10-14)19-11-15-8-9-24-15/h1-7,10,15,19H,8-9,11-12H2/t15-/m0/s1
InChIKeyIWBPUTAADVSRCG-HNNXBMFYSA-N
XLogP3.15
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
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(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
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(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
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methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
2-(4-nitro-3-phenylmethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 69440571
benzyl 4-(dimethylamino)-3-nitrobenzoate
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N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
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2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844

Frequently Asked Questions

What is the IUPAC name of benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 178171681) is benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(NC[C@@H]2CCO2)c1.
What is the InChIKey of benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is IWBPUTAADVSRCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-18(25-12-13-4-2-1-3-5-13)14-6-7-17(20(22)23)16(10-14)19-11-15-8-9-24-15/h1-7,10,15,19H,8-9,11-12H2/t15-/m0/s1.
What are the key properties of benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 178171681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).