[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone

C12H14N2O4S — CID 79031447

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C2)c1
InChIInChI=1S/C12H14N2O4S/c1-19-9-2-3-11(14(17)18)10(6-9)12(16)13-5-4-8(15)7-13/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyGDQPNAHQXJUYQR-QMMMGPOBSA-N
MW282.32 g/mol
LogP1.52
Rot. Bonds3

About [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone (PubChem CID 79031447) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
PubChem CID79031447
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C2)c1
InChIInChI=1S/C12H14N2O4S/c1-19-9-2-3-11(14(17)18)10(6-9)12(16)13-5-4-8(15)7-13/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyGDQPNAHQXJUYQR-QMMMGPOBSA-N
XLogP1.52
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.52
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

[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 55956973
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 119248742
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone (CID 79031447) is [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C2)c1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
The InChIKey is GDQPNAHQXJUYQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19-9-2-3-11(14(17)18)10(6-9)12(16)13-5-4-8(15)7-13/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone has a molecular weight of 282.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone is sourced from PubChem (CID 79031447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).