2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide

C20H24N4O3 — CID 120758311

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O3/c1-22(17-7-9-18(10-8-17)24(26)27)20(25)14-23-12-16(11-21)19(13-23)15-5-3-2-4-6-15/h2-10,16,19H,11-14,21H2,1H3/t16-,19+/m1/s1
InChIKeyJEYHVILOESHQTR-APWZRJJASA-N
MW368.44 g/mol
LogP2.23
Rot. Bonds6

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 120758311) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
PubChem CID120758311
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O3/c1-22(17-7-9-18(10-8-17)24(26)27)20(25)14-23-12-16(11-21)19(13-23)15-5-3-2-4-6-15/h2-10,16,19H,11-14,21H2,1H3/t16-,19+/m1/s1
InChIKeyJEYHVILOESHQTR-APWZRJJASA-N
XLogP2.23
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.23
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

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
[(3R,4R)-1-[2-(4-nitrophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760160
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide;hydrochloride
CID 120760082
[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769358
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride
CID 120760140
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120758538
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 120759452
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide (CID 120758311) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide is CN(C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide?
The InChIKey is JEYHVILOESHQTR-APWZRJJASA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22(17-7-9-18(10-8-17)24(26)27)20(25)14-23-12-16(11-21)19(13-23)15-5-3-2-4-6-15/h2-10,16,19H,11-14,21H2,1H3/t16-,19+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 120758311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).