3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide

C21H25N3O3 — CID 120745161

IUPAC3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
SMILESNC[C@@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3/c22-12-17-13-24(14-19(17)15-5-2-1-3-6-15)20(25)9-10-27-18-8-4-7-16(11-18)21(23)26/h1-8,11,17,19H,9-10,12-14,22H2,(H2,23,26)/t17-,19+/m1/s1
InChIKeyWLFFVKJEJOMWQI-MJGOQNOKSA-N
MW367.45 g/mol
LogP1.76
Rot. Bonds7

About 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide

3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide (PubChem CID 120745161) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide.

Molecular Properties

Compound Name3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
PubChem CID120745161
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
SMILESNC[C@@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3/c22-12-17-13-24(14-19(17)15-5-2-1-3-6-15)20(25)9-10-27-18-8-4-7-16(11-18)21(23)26/h1-8,11,17,19H,9-10,12-14,22H2,(H2,23,26)/t17-,19+/m1/s1
InChIKeyWLFFVKJEJOMWQI-MJGOQNOKSA-N
XLogP1.76
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
1-[3-(3-carbamoylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119349211
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 120744915
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120743242
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120742042
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide?
The IUPAC name of 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide (CID 120745161) is 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide.
What is the SMILES notation for 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide?
The canonical SMILES for 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide is NC[C@@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide?
The InChIKey is WLFFVKJEJOMWQI-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-12-17-13-24(14-19(17)15-5-2-1-3-6-15)20(25)9-10-27-18-8-4-7-16(11-18)21(23)26/h1-8,11,17,19H,9-10,12-14,22H2,(H2,23,26)/t17-,19+/m1/s1.
What are the key properties of 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide?
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide has a molecular weight of 367.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide is sourced from PubChem (CID 120745161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).