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

C15H17N3O4 — CID 120807391

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C15H17N3O4/c1-15(8-16)4-5-17(9-15)14(19)13-7-10-6-11(18(20)21)2-3-12(10)22-13/h2-3,6-7H,4-5,8-9,16H2,1H3
InChIKeyTVWJLNHPHZODIT-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.15
Rot. Bonds3

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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone (PubChem CID 120807391) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
PubChem CID120807391
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C15H17N3O4/c1-15(8-16)4-5-17(9-15)14(19)13-7-10-6-11(18(20)21)2-3-12(10)22-13/h2-3,6-7H,4-5,8-9,16H2,1H3
InChIKeyTVWJLNHPHZODIT-UHFFFAOYSA-N
XLogP2.15
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.15
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]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819
[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-nitro-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone (CID 120807391) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone is CC1(CN)CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone?
The InChIKey is TVWJLNHPHZODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-15(8-16)4-5-17(9-15)14(19)13-7-10-6-11(18(20)21)2-3-12(10)22-13/h2-3,6-7H,4-5,8-9,16H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone has a molecular weight of 303.32 g/mol, XLogP of 2.15, 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-nitro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 120807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).