1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C19H28N2O4 — CID 70770529

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-20(2)10-15-11-21(12-16(15)13-22)19(24)9-8-18(23)14-4-6-17(25-3)7-5-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyODUNIHSKKBVAQH-HZPDHXFCSA-N
MW348.44 g/mol
LogP1.29
Rot. Bonds8

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 70770529) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID70770529
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-20(2)10-15-11-21(12-16(15)13-22)19(24)9-8-18(23)14-4-6-17(25-3)7-5-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyODUNIHSKKBVAQH-HZPDHXFCSA-N
XLogP1.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione 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

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110629105
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
(6R)-4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-methylmorpholine-2-carboxylic acid
CID 120689588
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 133125787
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 70770529) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is ODUNIHSKKBVAQH-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20(2)10-15-11-21(12-16(15)13-22)19(24)9-8-18(23)14-4-6-17(25-3)7-5-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 348.44 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 70770529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).