[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C11H15N3O3S — CID 120804313

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H15N3O3S/c1-11(6-12)4-5-13(7-11)10(15)8-2-3-9(18-8)14(16)17/h2-3H,4-7,12H2,1H3
InChIKeyNWEWSWMEFFAYOO-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.47
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 120804313) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID120804313
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H15N3O3S/c1-11(6-12)4-5-13(7-11)10(15)8-2-3-9(18-8)14(16)17/h2-3H,4-7,12H2,1H3
InChIKeyNWEWSWMEFFAYOO-UHFFFAOYSA-N
XLogP1.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.47
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-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 120805049
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
CID 120807391
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 120804313) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is CC1(CN)CCN(C(=O)c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is NWEWSWMEFFAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-11(6-12)4-5-13(7-11)10(15)8-2-3-9(18-8)14(16)17/h2-3H,4-7,12H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 269.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 120804313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).