[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C13H16N2O4S — CID 99778999

IUPAC[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-8-5-10(16)7-14(8)13(17)9-3-4-12(20-2)11(6-9)15(18)19/h3-4,6,8,10,16H,5,7H2,1-2H3/t8-,10-/m0/s1
InChIKeyBNPXOOAGPKGZSI-WPRPVWTQSA-N
MW296.35 g/mol
LogP1.91
Rot. Bonds3

About [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 99778999) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID99778999
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-8-5-10(16)7-14(8)13(17)9-3-4-12(20-2)11(6-9)15(18)19/h3-4,6,8,10,16H,5,7H2,1-2H3/t8-,10-/m0/s1
InChIKeyBNPXOOAGPKGZSI-WPRPVWTQSA-N
XLogP1.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120980019
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112766762
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 99778999) is [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is BNPXOOAGPKGZSI-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8-5-10(16)7-14(8)13(17)9-3-4-12(20-2)11(6-9)15(18)19/h3-4,6,8,10,16H,5,7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 296.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 99778999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).