2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C20H22N4O5 — CID 120759452

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O5/c21-8-14-9-23(10-15(14)13-4-2-1-3-5-13)11-20(25)22-16-6-18-19(29-12-28-18)7-17(16)24(26)27/h1-7,14-15H,8-12,21H2,(H,22,25)/t14-,15+/m1/s1
InChIKeyUFSJPHUBUPWTDA-CABCVRRESA-N
MW398.42 g/mol
LogP1.94
Rot. Bonds6

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 120759452) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID120759452
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O5/c21-8-14-9-23(10-15(14)13-4-2-1-3-5-13)11-20(25)22-16-6-18-19(29-12-28-18)7-17(16)24(26)27/h1-7,14-15H,8-12,21H2,(H,22,25)/t14-,15+/m1/s1
InChIKeyUFSJPHUBUPWTDA-CABCVRRESA-N
XLogP1.94
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 120759452) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide is NC[C@@H]1CN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is UFSJPHUBUPWTDA-CABCVRRESA-N. The full InChI is InChI=1S/C20H22N4O5/c21-8-14-9-23(10-15(14)13-4-2-1-3-5-13)11-20(25)22-16-6-18-19(29-12-28-18)7-17(16)24(26)27/h1-7,14-15H,8-12,21H2,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 398.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 120759452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).