[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

C17H26N2O4 — CID 72884687

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(O)c1
InChIInChI=1S/C17H26N2O4/c1-12-3-4-15(16(22)7-12)17(23)19-9-13(14(10-19)11-21)8-18(2)5-6-20/h3-4,7,13-14,20-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyBXYLEZYGDXDOIG-ZIAGYGMSSA-N
MW322.40 g/mol
LogP0.31
Rot. Bonds6

About [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 72884687) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID72884687
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(O)c1
InChIInChI=1S/C17H26N2O4/c1-12-3-4-15(16(22)7-12)17(23)19-9-13(14(10-19)11-21)8-18(2)5-6-20/h3-4,7,13-14,20-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyBXYLEZYGDXDOIG-ZIAGYGMSSA-N
XLogP0.31
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
CID 70732013
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
CID 70755454
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 79039969
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70745693
2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
CID 72861346
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 72884687) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(O)c1.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is BXYLEZYGDXDOIG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-3-4-15(16(22)7-12)17(23)19-9-13(14(10-19)11-21)8-18(2)5-6-20/h3-4,7,13-14,20-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 322.40 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 72884687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).