1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one

C22H24N2O2 — CID 120744228

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one
SMILESNC[C@@H]1CN(C(=O)CCc2cc3ccccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c23-13-18-14-24(15-20(18)16-6-2-1-3-7-16)22(25)11-10-19-12-17-8-4-5-9-21(17)26-19/h1-9,12,18,20H,10-11,13-15,23H2/t18-,20+/m1/s1
InChIKeyXPGBMXGRUNVTQG-QUCCMNQESA-N
MW348.45 g/mol
LogP3.57
Rot. Bonds5

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one (PubChem CID 120744228) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one
PubChem CID120744228
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one
SMILESNC[C@@H]1CN(C(=O)CCc2cc3ccccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c23-13-18-14-24(15-20(18)16-6-2-1-3-7-16)22(25)11-10-19-12-17-8-4-5-9-21(17)26-19/h1-9,12,18,20H,10-11,13-15,23H2/t18-,20+/m1/s1
InChIKeyXPGBMXGRUNVTQG-QUCCMNQESA-N
XLogP3.57
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
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-(3,4-dichlorophenyl)butan-1-one
CID 120743042
4-[3-(1-benzofuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239465
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120744912
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
2-[(2R)-4-[3-(1-benzofuran-2-yl)propanoyl]morpholin-2-yl]acetic acid
CID 125150468
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 120744149

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one (CID 120744228) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one is NC[C@@H]1CN(C(=O)CCc2cc3ccccc3o2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one?
The InChIKey is XPGBMXGRUNVTQG-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24N2O2/c23-13-18-14-24(15-20(18)16-6-2-1-3-7-16)22(25)11-10-19-12-17-8-4-5-9-21(17)26-19/h1-9,12,18,20H,10-11,13-15,23H2/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.57, 5 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-(1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 120744228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).