[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone

C16H22N4O4S — CID 120808177

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCC1(CN)CCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C16H22N4O4S/c1-16(9-17)6-8-18(10-16)14(21)11-3-2-7-19(11)15(22)12-4-5-13(25-12)20(23)24/h4-5,11H,2-3,6-10,17H2,1H3
InChIKeyLZMNXPHZKCPPGK-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.46
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 120808177) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID120808177
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCC1(CN)CCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C16H22N4O4S/c1-16(9-17)6-8-18(10-16)14(21)11-3-2-7-19(11)15(22)12-4-5-13(25-12)20(23)24/h4-5,11H,2-3,6-10,17H2,1H3
InChIKeyLZMNXPHZKCPPGK-UHFFFAOYSA-N
XLogP1.46
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-(5-nitrothiophen-2-yl)methanone
CID 120804313
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120656988
[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119395700
N-(1-aminohexan-2-yl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119665699
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone
CID 120808399
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119527887
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 120808177) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone is CC1(CN)CCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is LZMNXPHZKCPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-16(9-17)6-8-18(10-16)14(21)11-3-2-7-19(11)15(22)12-4-5-13(25-12)20(23)24/h4-5,11H,2-3,6-10,17H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 366.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 120808177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).