[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C9H11N3O3S — CID 81468887

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESN[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H11N3O3S/c10-6-3-4-11(5-6)9(13)7-1-2-8(16-7)12(14)15/h1-2,6H,3-5,10H2/t6-/m1/s1
InChIKeyVWYBOKMRYVVVLN-ZCFIWIBFSA-N
MW241.27 g/mol
LogP0.83
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 81468887) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID81468887
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESN[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H11N3O3S/c10-6-3-4-11(5-6)9(13)7-1-2-8(16-7)12(14)15/h1-2,6H,3-5,10H2/t6-/m1/s1
InChIKeyVWYBOKMRYVVVLN-ZCFIWIBFSA-N
XLogP0.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.83
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-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
(3-aminopyrrolidin-1-yl)-(5-ethylthiophen-2-yl)methanone
CID 62067194
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120788398
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456257

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 81468887) is [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is N[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is VWYBOKMRYVVVLN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11N3O3S/c10-6-3-4-11(5-6)9(13)7-1-2-8(16-7)12(14)15/h1-2,6H,3-5,10H2/t6-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 241.27 g/mol, XLogP of 0.83, 2 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-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 81468887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).