3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

C16H19N3O5S — CID 92877793

IUPAC3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C16H19N3O5S/c1-11(2)15-10-12(17-24-15)13-7-5-9-18(13)25(22,23)16-8-4-3-6-14(16)19(20)21/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t13-/m1/s1
InChIKeyUIBKQTVAROAVHJ-CYBMUJFWSA-N
MW365.41 g/mol
LogP3.23
Rot. Bonds5

About 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 92877793) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID92877793
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C16H19N3O5S/c1-11(2)15-10-12(17-24-15)13-7-5-9-18(13)25(22,23)16-8-4-3-6-14(16)19(20)21/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t13-/m1/s1
InChIKeyUIBKQTVAROAVHJ-CYBMUJFWSA-N
XLogP3.23
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.23
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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Related Compounds

3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809457
3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 46366338
3-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893941
3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893927
3-[(2R)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877769
3-[(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92502865
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92877930
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (CID 92877793) is 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is CC(C)c1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is UIBKQTVAROAVHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-11(2)15-10-12(17-24-15)13-7-5-9-18(13)25(22,23)16-8-4-3-6-14(16)19(20)21/h3-4,6,8,10-11,13H,5,7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 365.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 92877793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).