2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride

C19H26ClN3OS — CID 120760232

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride
SMILESCc1sc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1C.Cl
InChIInChI=1S/C19H25N3OS.ClH/c1-12-13(2)19(24-14(12)3)21-18(23)11-22-9-16(17(20)10-22)15-7-5-4-6-8-15;/h4-8,16-17H,9-11,20H2,1-3H3,(H,21,23);1H/t16-,17+;/m0./s1
InChIKeyDJFQNVMEHNHFEM-MCJVGQIASA-N
MW379.96 g/mol
LogP3.46
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride (PubChem CID 120760232) has the molecular formula C19H26ClN3OS and a molecular weight of 379.96 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride
PubChem CID120760232
Molecular FormulaC19H26ClN3OS
Molecular Weight379.96 g/mol
Exact Mass379.15
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride
SMILESCc1sc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1C.Cl
InChIInChI=1S/C19H25N3OS.ClH/c1-12-13(2)19(24-14(12)3)21-18(23)11-22-9-16(17(20)10-22)15-7-5-4-6-8-15;/h4-8,16-17H,9-11,20H2,1-3H3,(H,21,23);1H/t16-,17+;/m0./s1
InChIKeyDJFQNVMEHNHFEM-MCJVGQIASA-N
XLogP3.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 120761700
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 120760372
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-bromophenyl)acetamide;hydrochloride
CID 120760737
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120762166
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride
CID 120762116
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide
CID 120762117
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-methyl-5-sulfamoylphenyl)acetamide;hydrochloride
CID 120761946

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride (CID 120760232) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride is Cc1sc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1C.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride?
The InChIKey is DJFQNVMEHNHFEM-MCJVGQIASA-N. The full InChI is InChI=1S/C19H25N3OS.ClH/c1-12-13(2)19(24-14(12)3)21-18(23)11-22-9-16(17(20)10-22)15-7-5-4-6-8-15;/h4-8,16-17H,9-11,20H2,1-3H3,(H,21,23);1H/t16-,17+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride has a molecular weight of 379.96 g/mol, XLogP of 3.46, 4 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-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 120760232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).