2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid

C15H20N2O4 — CID 70747208

IUPAC2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C15H20N2O4/c1-10(18)16-14-8-17(9-15(19)20)7-13(14)11-3-5-12(21-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyOPMCFOGXTGJFHP-UONOGXRCSA-N
MW292.34 g/mol
LogP0.68
Rot. Bonds5

About 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid

2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 70747208) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
PubChem CID70747208
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C15H20N2O4/c1-10(18)16-14-8-17(9-15(19)20)7-13(14)11-3-5-12(21-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyOPMCFOGXTGJFHP-UONOGXRCSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 138525291
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
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-[4-(4-methoxyphenyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 78087482
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
CID 70706732
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
CID 70735635
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-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406
N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 46967360
N-[4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 78082924

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid (CID 70747208) is 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid is COc1ccc([C@@H]2CN(CC(=O)O)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is OPMCFOGXTGJFHP-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(18)16-14-8-17(9-15(19)20)7-13(14)11-3-5-12(21-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-,14+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid?
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 0.68, 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-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 70747208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).