[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C16H24N2O3S — CID 70717193

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)s1
InChIInChI=1S/C16H24N2O3S/c1-12-2-3-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17-4-6-21-7-5-17/h2-3,13-14,19H,4-11H2,1H3/t13-,14-/m1/s1
InChIKeySKQMLGMVXRAZKF-ZIAGYGMSSA-N
MW324.45 g/mol
LogP1.07
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 70717193) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID70717193
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)s1
InChIInChI=1S/C16H24N2O3S/c1-12-2-3-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17-4-6-21-7-5-17/h2-3,13-14,19H,4-11H2,1H3/t13-,14-/m1/s1
InChIKeySKQMLGMVXRAZKF-ZIAGYGMSSA-N
XLogP1.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-({5-[1-(2,2-Dimethylpropanoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine
CID 45186826
4-{[5-(1-Acetyl-2-pyrrolidinyl)-2-thienyl]carbonyl}morpholine
CID 45204396
4-{[5-(1-Propyl-2-pyrrolidinyl)-2-thienyl]carbonyl}morpholine
CID 45248906
2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol
CID 70781611
[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
CID 97420772
[(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
[4-(Methoxymethyl)-8-oxa-2-azaspiro[4.5]dec-2-yl](5-methyl-2-thienyl)methanone
CID 91905839
[(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
((3S*,5R*)-1-[(4,5-dimethyl-2-thienyl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol
CID 72875194

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 70717193) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)s1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is SKQMLGMVXRAZKF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-2-3-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17-4-6-21-7-5-17/h2-3,13-14,19H,4-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.07, 4 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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).