2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide

C23H31N3O2 — CID 120761179

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
SMILESCC(C)OCc1ccc(CNC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H31N3O2/c1-17(2)28-16-19-10-8-18(9-11-19)12-25-23(27)15-26-13-21(22(24)14-26)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16,24H2,1-2H3,(H,25,27)/t21-,22+/m0/s1
InChIKeyWDAADZYHDROWJZ-FCHUYYIVSA-N
MW381.52 g/mol
LogP2.65
Rot. Bonds8

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide (PubChem CID 120761179) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
PubChem CID120761179
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
SMILESCC(C)OCc1ccc(CNC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H31N3O2/c1-17(2)28-16-19-10-8-18(9-11-19)12-25-23(27)15-26-13-21(22(24)14-26)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16,24H2,1-2H3,(H,25,27)/t21-,22+/m0/s1
InChIKeyWDAADZYHDROWJZ-FCHUYYIVSA-N
XLogP2.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.65
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-methoxyphenyl)methyl]acetamide
CID 120762151
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
CID 120761926
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylacetamide;hydrochloride
CID 120762190
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 120761171
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 120760372
2-[3-(methylamino)piperidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119920092
2-(3-aminoazetidin-1-yl)-N-benzylacetamide
CID 63760913
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
CID 120759900
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-(cyclopropylcarbamoyl)acetamide
CID 120761249
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide (CID 120761179) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide is CC(C)OCc1ccc(CNC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The InChIKey is WDAADZYHDROWJZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17(2)28-16-19-10-8-18(9-11-19)12-25-23(27)15-26-13-21(22(24)14-26)20-6-4-3-5-7-20/h3-11,17,21-22H,12-16,24H2,1-2H3,(H,25,27)/t21-,22+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide has a molecular weight of 381.52 g/mol, XLogP of 2.65, 8 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-(propan-2-yloxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 120761179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).