2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C21H27N3OS — CID 120759176

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H27N3OS/c1-15(21(25)23-19-10-6-7-11-20(19)26-2)24-13-17(12-22)18(14-24)16-8-4-3-5-9-16/h3-11,15,17-18H,12-14,22H2,1-2H3,(H,23,25)/t15?,17-,18+/m1/s1
InChIKeyFMXAGZLDNHHDSA-KVJCIMDZSA-N
MW369.53 g/mol
LogP3.41
Rot. Bonds6

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 120759176) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID120759176
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H27N3OS/c1-15(21(25)23-19-10-6-7-11-20(19)26-2)24-13-17(12-22)18(14-24)16-8-4-3-5-9-16/h3-11,15,17-18H,12-14,22H2,1-2H3,(H,23,25)/t15?,17-,18+/m1/s1
InChIKeyFMXAGZLDNHHDSA-KVJCIMDZSA-N
XLogP3.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 120758830
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 120760107
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 120759080
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120759067
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
CID 120758987
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 120760203
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
CID 120742514

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 120759176) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is FMXAGZLDNHHDSA-KVJCIMDZSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15(21(25)23-19-10-6-7-11-20(19)26-2)24-13-17(12-22)18(14-24)16-8-4-3-5-9-16/h3-11,15,17-18H,12-14,22H2,1-2H3,(H,23,25)/t15?,17-,18+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 369.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 120759176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).