[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C12H15N3O3S — CID 119412091

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CC[C@@H](N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3/t9-/m1/s1
InChIKeyHNUFYNXCICQGBG-SECBINFHSA-N
MW281.34 g/mol
LogP1.49
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 119412091) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID119412091
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CC[C@@H](N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3/t9-/m1/s1
InChIKeyHNUFYNXCICQGBG-SECBINFHSA-N
XLogP1.49
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.49
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

[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[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
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 119374541
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119374540

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 119412091) is [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2CC[C@@H](N)C2)cc1[N+](=O)[O-].
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is HNUFYNXCICQGBG-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 281.34 g/mol, XLogP of 1.49, 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]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 119412091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).