[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C17H16N4O5 — CID 31882487

IUPAC[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc([N+](=O)[O-])cn3C)o2)cc1
InChIInChI=1S/C17H16N4O5/c1-10-4-6-12(7-5-10)16-19-18-15(26-16)11(2)25-17(22)14-8-13(21(23)24)9-20(14)3/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeySXRDVLBCSJCTDX-LLVKDONJSA-N
MW356.34 g/mol
LogP3.21
Rot. Bonds5

About [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 31882487) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID31882487
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc([N+](=O)[O-])cn3C)o2)cc1
InChIInChI=1S/C17H16N4O5/c1-10-4-6-12(7-5-10)16-19-18-15(26-16)11(2)25-17(22)14-8-13(21(23)24)9-20(14)3/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeySXRDVLBCSJCTDX-LLVKDONJSA-N
XLogP3.21
TPSA113.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 45281758
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
CID 45353761

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 31882487) is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc([N+](=O)[O-])cn3C)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is SXRDVLBCSJCTDX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-10-4-6-12(7-5-10)16-19-18-15(26-16)11(2)25-17(22)14-8-13(21(23)24)9-20(14)3/h4-9,11H,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 31882487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).