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

C20H25N3OS — CID 120760203

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H25N3OS/c1-14(20(24)22-16-8-10-17(25-2)11-9-16)23-12-18(19(21)13-23)15-6-4-3-5-7-15/h3-11,14,18-19H,12-13,21H2,1-2H3,(H,22,24)/t14?,18-,19+/m0/s1
InChIKeyNHNOAMKJCQHKFH-GGUZCGDUSA-N
MW355.51 g/mol
LogP3.16
Rot. Bonds5

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

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 120760203) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
PubChem CID120760203
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H25N3OS/c1-14(20(24)22-16-8-10-17(25-2)11-9-16)23-12-18(19(21)13-23)15-6-4-3-5-7-15/h3-11,14,18-19H,12-13,21H2,1-2H3,(H,22,24)/t14?,18-,19+/m0/s1
InChIKeyNHNOAMKJCQHKFH-GGUZCGDUSA-N
XLogP3.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
2-(3-amino-4-methylpyrrolidin-1-yl)-N-phenylpropanamide
CID 103576816
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
CID 120761631
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 120759176
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
CID 120761740
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 120761633
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-phenylethyl)propanamide;hydrochloride
CID 120760797
N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
CID 120749079
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100
2-[(3R)-3-methoxypyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 154749994
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 120760922

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide (CID 120760203) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is NHNOAMKJCQHKFH-GGUZCGDUSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14(20(24)22-16-8-10-17(25-2)11-9-16)23-12-18(19(21)13-23)15-6-4-3-5-7-15/h3-11,14,18-19H,12-13,21H2,1-2H3,(H,22,24)/t14?,18-,19+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 355.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 120760203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).