[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride

C12H16ClN3O3S — CID 119411515

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@H](N)C2)c1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-19-9-2-3-11(15(17)18)10(6-9)12(16)14-5-4-8(13)7-14;/h2-3,6,8H,4-5,7,13H2,1H3;1H/t8-;/m1./s1
InChIKeyGLHOUWGEZUWVJU-DDWIOCJRSA-N
MW317.80 g/mol
LogP1.91
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119411515) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
PubChem CID119411515
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@H](N)C2)c1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-19-9-2-3-11(15(17)18)10(6-9)12(16)14-5-4-8(13)7-14;/h2-3,6,8H,4-5,7,13H2,1H3;1H/t8-;/m1./s1
InChIKeyGLHOUWGEZUWVJU-DDWIOCJRSA-N
XLogP1.91
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
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

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 55956973
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride (CID 119411515) is [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride is CSc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@H](N)C2)c1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is GLHOUWGEZUWVJU-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H15N3O3S.ClH/c1-19-9-2-3-11(15(17)18)10(6-9)12(16)14-5-4-8(13)7-14;/h2-3,6,8H,4-5,7,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 317.80 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 [(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119411515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).