1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one

C22H28N2O2 — CID 120744032

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
SMILESCOc1ccccc1C(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N2O2/c1-16(19-10-6-7-11-21(19)26-2)12-22(25)24-14-18(13-23)20(15-24)17-8-4-3-5-9-17/h3-11,16,18,20H,12-15,23H2,1-2H3/t16?,18-,20+/m1/s1
InChIKeyWTJQHWZCABBQGH-QDKIRNHSSA-N
MW352.48 g/mol
LogP3.39
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one (PubChem CID 120744032) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
PubChem CID120744032
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
SMILESCOc1ccccc1C(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N2O2/c1-16(19-10-6-7-11-21(19)26-2)12-22(25)24-14-18(13-23)20(15-24)17-8-4-3-5-9-17/h3-11,16,18,20H,12-15,23H2,1-2H3/t16?,18-,20+/m1/s1
InChIKeyWTJQHWZCABBQGH-QDKIRNHSSA-N
XLogP3.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 120742017
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120742441
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
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-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one (CID 120744032) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one is COc1ccccc1C(C)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one?
The InChIKey is WTJQHWZCABBQGH-QDKIRNHSSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16(19-10-6-7-11-21(19)26-2)12-22(25)24-14-18(13-23)20(15-24)17-8-4-3-5-9-17/h3-11,16,18,20H,12-15,23H2,1-2H3/t16?,18-,20+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 120744032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).