benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H14N2O5 — CID 46201212

IUPACbenzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C17H14N2O5/c20-17(24-10-12-4-2-1-3-5-12)15-11-23-16(18-15)13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11H2/t15-/m0/s1
InChIKeyFBLLLATXMSEYJB-HNNXBMFYSA-N
MW326.31 g/mol
LogP2.48
Rot. Bonds5

About benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201212) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201212
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namebenzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C17H14N2O5/c20-17(24-10-12-4-2-1-3-5-12)15-11-23-16(18-15)13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11H2/t15-/m0/s1
InChIKeyFBLLLATXMSEYJB-HNNXBMFYSA-N
XLogP2.48
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201212) is benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1.
What is the InChIKey of benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is FBLLLATXMSEYJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-17(24-10-12-4-2-1-3-5-12)15-11-23-16(18-15)13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11H2/t15-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).