1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride

C21H27ClN2O3 — CID 120743235

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
SMILESCOc1ccc(OCCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-25-18-7-9-19(10-8-18)26-12-11-21(24)23-14-17(13-22)20(15-23)16-5-3-2-4-6-16;/h2-10,17,20H,11-15,22H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyLCUKFDKBFLHVJM-XLCHORMMSA-N
MW390.91 g/mol
LogP3.09
Rot. Bonds7

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride (PubChem CID 120743235) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
PubChem CID120743235
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
SMILESCOc1ccc(OCCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-25-18-7-9-19(10-8-18)26-12-11-21(24)23-14-17(13-22)20(15-23)16-5-3-2-4-6-16;/h2-10,17,20H,11-15,22H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyLCUKFDKBFLHVJM-XLCHORMMSA-N
XLogP3.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

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]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one
CID 120745721
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 120742092
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 120744915
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 120745161
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 120742355
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
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-(2,5-dimethylphenoxy)propan-1-one
CID 120743242

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride (CID 120743235) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride is COc1ccc(OCCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride?
The InChIKey is LCUKFDKBFLHVJM-XLCHORMMSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-25-18-7-9-19(10-8-18)26-12-11-21(24)23-14-17(13-22)20(15-23)16-5-3-2-4-6-16;/h2-10,17,20H,11-15,22H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).