[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

C22H24N2O3 — CID 120744860

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)oc2ccccc12
InChIInChI=1S/C22H24N2O3/c1-26-14-19-17-9-5-6-10-20(17)27-21(19)22(25)24-12-16(11-23)18(13-24)15-7-3-2-4-8-15/h2-10,16,18H,11-14,23H2,1H3/t16-,18+/m1/s1
InChIKeyKPSJCGZIOMODCY-AEFFLSMTSA-N
MW364.45 g/mol
LogP3.39
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (PubChem CID 120744860) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
PubChem CID120744860
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)oc2ccccc12
InChIInChI=1S/C22H24N2O3/c1-26-14-19-17-9-5-6-10-20(17)27-21(19)22(25)24-12-16(11-23)18(13-24)15-7-3-2-4-8-15/h2-10,16,18H,11-14,23H2,1H3/t16-,18+/m1/s1
InChIKeyKPSJCGZIOMODCY-AEFFLSMTSA-N
XLogP3.39
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 120742995
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626825
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (CID 120744860) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is COCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)oc2ccccc12.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is KPSJCGZIOMODCY-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-14-19-17-9-5-6-10-20(17)27-21(19)22(25)24-12-16(11-23)18(13-24)15-7-3-2-4-8-15/h2-10,16,18H,11-14,23H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 120744860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).