N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C23H28N2O2 — CID 70756106

IUPACN-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C/CN2C[C@@H](NC(C)=O)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H28N2O2/c1-17-6-10-20(11-7-17)22-15-25(16-23(22)24-18(2)26)14-4-5-19-8-12-21(27-3)13-9-19/h4-13,22-23H,14-16H2,1-3H3,(H,24,26)/b5-4+/t22-,23+/m0/s1
InChIKeyYQWZKSMDJKPIMY-QRSGAWJHSA-N
MW364.49 g/mol
LogP3.62
Rot. Bonds6

About N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70756106) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70756106
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C/CN2C[C@@H](NC(C)=O)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H28N2O2/c1-17-6-10-20(11-7-17)22-15-25(16-23(22)24-18(2)26)14-4-5-19-8-12-21(27-3)13-9-19/h4-13,22-23H,14-16H2,1-3H3,(H,24,26)/b5-4+/t22-,23+/m0/s1
InChIKeyYQWZKSMDJKPIMY-QRSGAWJHSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
N-[(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 72874463
N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70719516
N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70748948
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
CID 70706732
N-[4-(4-methoxyphenyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 78087482
methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 78084193
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
CID 70735635
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(E)-3-phenylprop-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673134
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
CID 72872272

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 70756106) is N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is COc1ccc(/C=C/CN2C[C@@H](NC(C)=O)[C@H](c3ccc(C)cc3)C2)cc1.
What is the InChIKey of N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is YQWZKSMDJKPIMY-QRSGAWJHSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17-6-10-20(11-7-17)22-15-25(16-23(22)24-18(2)26)14-4-5-19-8-12-21(27-3)13-9-19/h4-13,22-23H,14-16H2,1-3H3,(H,24,26)/b5-4+/t22-,23+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70756106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).