[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone

C18H28N2O3S — CID 70721395

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(SC)cc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3S/c1-19(8-9-23-2)10-15-11-20(12-16(15)13-21)18(22)14-4-6-17(24-3)7-5-14/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyRCTLCRMIIWSTPI-HZPDHXFCSA-N
MW352.50 g/mol
LogP1.67
Rot. Bonds8

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 70721395) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID70721395
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(SC)cc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3S/c1-19(8-9-23-2)10-15-11-20(12-16(15)13-21)18(22)14-4-6-17(24-3)7-5-14/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyRCTLCRMIIWSTPI-HZPDHXFCSA-N
XLogP1.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 70721395) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(SC)cc2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is RCTLCRMIIWSTPI-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-19(8-9-23-2)10-15-11-20(12-16(15)13-21)18(22)14-4-6-17(24-3)7-5-14/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 352.50 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 70721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).