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

C20H30N2O2 — CID 94799202

IUPAC1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)CCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C20H30N2O2/c1-16-13-21(14-17(2)24-16)15-19-9-6-12-22(19)20(23)11-10-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyCINKNQWGUFBWKR-SCTDSRPQSA-N
MW330.47 g/mol
LogP2.72
Rot. Bonds5

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

1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 94799202) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID94799202
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)CCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C20H30N2O2/c1-16-13-21(14-17(2)24-16)15-19-9-6-12-22(19)20(23)11-10-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyCINKNQWGUFBWKR-SCTDSRPQSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 98775921
3-amino-1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692182
3-amino-1-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692187
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94813603
(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 100841076
2-(3,4-dimethoxyphenyl)-1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 51126545
1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124689756
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 47075835
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
N-benzyl-2-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]acetamide
CID 100842720
3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 124696004

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 94799202) is 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is CINKNQWGUFBWKR-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16-13-21(14-17(2)24-16)15-19-9-6-12-22(19)20(23)11-10-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 330.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 94799202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).