1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

C19H28N2O4S — CID 133113689

IUPAC1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)s1
InChIInChI=1S/C19H28N2O4S/c1-12-6-20(7-13(2)25-12)8-15-9-21(10-16(15)11-22)19(24)18-5-4-17(26-18)14(3)23/h4-5,12-13,15-16,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m0/s1
InChIKeyMJRUHCDOLYLPJK-XRGAULLZSA-N
MW380.51 g/mol
LogP1.74
Rot. Bonds5

About 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 133113689) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID133113689
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)s1
InChIInChI=1S/C19H28N2O4S/c1-12-6-20(7-13(2)25-12)8-15-9-21(10-16(15)11-22)19(24)18-5-4-17(26-18)14(3)23/h4-5,12-13,15-16,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m0/s1
InChIKeyMJRUHCDOLYLPJK-XRGAULLZSA-N
XLogP1.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70717193
5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
CID 72919936
[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 70761278
(2-amino-4-ethyl-1,3-thiazol-5-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70776043
4-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70707207
(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 72878889
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 133128163
3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 72929038
(2,6-dimethylmorpholin-4-yl)-(5-ethylthiophen-2-yl)methanone
CID 25237007

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (CID 133113689) is 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)s1.
What is the InChIKey of 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is MJRUHCDOLYLPJK-XRGAULLZSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-12-6-20(7-13(2)25-12)8-15-9-21(10-16(15)11-22)19(24)18-5-4-17(26-18)14(3)23/h4-5,12-13,15-16,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 380.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 133113689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).