[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine

C20H26N2O3S — CID 120758319

IUPAC[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCS(=O)(=O)c1cccc(OCCN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H26N2O3S/c1-26(23,24)19-9-5-8-18(12-19)25-11-10-22-14-17(13-21)20(15-22)16-6-3-2-4-7-16/h2-9,12,17,20H,10-11,13-15,21H2,1H3/t17-,20+/m1/s1
InChIKeyYTRGQXAWGCSNND-XLIONFOSSA-N
MW374.51 g/mol
LogP2.14
Rot. Bonds7

About [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120758319) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120758319
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCS(=O)(=O)c1cccc(OCCN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H26N2O3S/c1-26(23,24)19-9-5-8-18(12-19)25-11-10-22-14-17(13-21)20(15-22)16-6-3-2-4-7-16/h2-9,12,17,20H,10-11,13-15,21H2,1H3/t17-,20+/m1/s1
InChIKeyYTRGQXAWGCSNND-XLIONFOSSA-N
XLogP2.14
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758596
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 120760183
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
CID 64815262
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 120745161
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120758319) is [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine is CS(=O)(=O)c1cccc(OCCN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is YTRGQXAWGCSNND-XLIONFOSSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-26(23,24)19-9-5-8-18(12-19)25-11-10-22-14-17(13-21)20(15-22)16-6-3-2-4-7-16/h2-9,12,17,20H,10-11,13-15,21H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 374.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-(3-methylsulfonylphenoxy)ethyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120758319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).