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

C19H30N2O3S — CID 70749188

IUPAC1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)CCc3cccs3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C19H30N2O3S/c1-14-8-20(9-15(2)24-14)10-16-11-21(12-17(16)13-22)19(23)6-5-18-4-3-7-25-18/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
InChIKeyJICQSRHYYDKIST-YYIAUSFCSA-N
MW366.53 g/mol
LogP1.86
Rot. Bonds6

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

1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 70749188) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID70749188
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)CCc3cccs3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C19H30N2O3S/c1-14-8-20(9-15(2)24-14)10-16-11-21(12-17(16)13-22)19(23)6-5-18-4-3-7-25-18/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
InChIKeyJICQSRHYYDKIST-YYIAUSFCSA-N
XLogP1.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 70749188) is 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is C[C@@H]1CN(C[C@@H]2CN(C(=O)CCc3cccs3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is JICQSRHYYDKIST-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-14-8-20(9-15(2)24-14)10-16-11-21(12-17(16)13-22)19(23)6-5-18-4-3-7-25-18/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 366.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 70749188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).