[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C17H26N2O3S — CID 72901767

IUPAC[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3S/c1-12-5-18(6-13(2)22-12)7-15-8-19(9-16(15)10-20)17(21)14-3-4-23-11-14/h3-4,11-13,15-16,20H,5-10H2,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyDGOXTZRKESCTKB-OCVGTWLNSA-N
MW338.47 g/mol
LogP1.54
Rot. Bonds4

About [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 72901767) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID72901767
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3S/c1-12-5-18(6-13(2)22-12)7-15-8-19(9-16(15)10-20)17(21)14-3-4-23-11-14/h3-4,11-13,15-16,20H,5-10H2,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyDGOXTZRKESCTKB-OCVGTWLNSA-N
XLogP1.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 72901767) is [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is C[C@@H]1CN(C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is DGOXTZRKESCTKB-OCVGTWLNSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-5-18(6-13(2)22-12)7-15-8-19(9-16(15)10-20)17(21)14-3-4-23-11-14/h3-4,11-13,15-16,20H,5-10H2,1-2H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 338.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 72901767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).