[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C16H26N2O3S — CID 70749653

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO
InChIInChI=1S/C16H26N2O3S/c1-12-4-5-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17(2)6-7-21-3/h4-5,13-14,19H,6-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyHJFGQPNDYUOSOM-ZIAGYGMSSA-N
MW326.46 g/mol
LogP1.32
Rot. Bonds7

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 70749653) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID70749653
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO
InChIInChI=1S/C16H26N2O3S/c1-12-4-5-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17(2)6-7-21-3/h4-5,13-14,19H,6-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyHJFGQPNDYUOSOM-ZIAGYGMSSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylthio)benzoyl]pyrrolidin-3-yl}methanol
CID 70721395
{(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(3-methyl-1-benzothien-2-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70760429
2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol
CID 70781611
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 97420495
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97472410
((3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)methanol
CID 72847719
[(3R*,4R*)-1-[(5-methyl-3-thienyl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70712194
((3R*,4R*)-1-(1-benzothien-2-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70726443
(3R*,4R*)-3-cyclopropyl-4-methyl-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-ol
CID 70729223
1-[4-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-2-thienyl]ethanone
CID 70743269
((3S*,5R*)-1-[(4,5-dimethyl-2-thienyl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol
CID 72875194
1-{5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-2-thienyl}ethanone
CID 72899798

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 70749653) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is HJFGQPNDYUOSOM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12-4-5-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17(2)6-7-21-3/h4-5,13-14,19H,6-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 326.46 g/mol, XLogP of 1.32, 7 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]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).