4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide

C24H31N3O2 — CID 120744562

IUPAC4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)16-26-22(28)18-9-11-19(12-10-18)23(29)27-14-20(13-25)21(15-27)17-7-5-4-6-8-17/h4-12,20-21H,13-16,25H2,1-3H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyYVJGHACUZZIGLL-RTWAWAEBSA-N
MW393.53 g/mol
LogP3.28
Rot. Bonds5

About 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 120744562) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
PubChem CID120744562
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)16-26-22(28)18-9-11-19(12-10-18)23(29)27-14-20(13-25)21(15-27)17-7-5-4-6-8-17/h4-12,20-21H,13-16,25H2,1-3H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyYVJGHACUZZIGLL-RTWAWAEBSA-N
XLogP3.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 120743530
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 120742038
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 120743061
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
N-[3-acetamido-5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 120743213
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide (CID 120744562) is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide is CC(C)(C)CNC(=O)c1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is YVJGHACUZZIGLL-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)16-26-22(28)18-9-11-19(12-10-18)23(29)27-14-20(13-25)21(15-27)17-7-5-4-6-8-17/h4-12,20-21H,13-16,25H2,1-3H3,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide?
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 393.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 120744562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).