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

C21H32N2O3 — CID 98775921

IUPAC1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@@H]2CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C21H32N2O3/c1-16-13-22(14-17(2)26-16)15-19-5-4-12-23(19)21(24)11-8-18-6-9-20(25-3)10-7-18/h6-7,9-10,16-17,19H,4-5,8,11-15H2,1-3H3/t16-,17+,19-/m1/s1
InChIKeySOCVPTCBNONWGV-ZIFCJYIRSA-N
MW360.50 g/mol
LogP2.73
Rot. Bonds6

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

1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 98775921) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID98775921
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@@H]2CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C21H32N2O3/c1-16-13-22(14-17(2)26-16)15-19-5-4-12-23(19)21(24)11-8-18-6-9-20(25-3)10-7-18/h6-7,9-10,16-17,19H,4-5,8,11-15H2,1-3H3/t16-,17+,19-/m1/s1
InChIKeySOCVPTCBNONWGV-ZIFCJYIRSA-N
XLogP2.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94799202
1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94813603
2-(3,4-dimethoxyphenyl)-1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 51126545
3-amino-1-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692187
3-amino-1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692182
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 80658927
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124689756

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 98775921) is 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC[C@@H]2CN2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is SOCVPTCBNONWGV-ZIFCJYIRSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16-13-22(14-17(2)26-16)15-19-5-4-12-23(19)21(24)11-8-18-6-9-20(25-3)10-7-18/h6-7,9-10,16-17,19H,4-5,8,11-15H2,1-3H3/t16-,17+,19-/m1/s1.
What are the key properties of 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 98775921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).