3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one

C21H32FNO4Si — CID 23901745

IUPAC3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one
SMILESCO[C@H]1c2ccccc2O[C@@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C21H32FNO4Si/c1-14-20(26-2)16-9-5-6-10-17(16)27-21(14)18(28(3,4)22)12-19(25)23-11-7-8-15(23)13-24/h5-6,9-10,14-15,18,20-21,24H,7-8,11-13H2,1-4H3/t14-,15+,18?,20-,21-/m1/s1
InChIKeyRZOGFRQTCVCBGQ-SFUFFPDJSA-N
MW409.57 g/mol
LogP3.69
Rot. Bonds6

About 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one

3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one (PubChem CID 23901745) has the molecular formula C21H32FNO4Si and a molecular weight of 409.57 g/mol. Its IUPAC name is 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one
PubChem CID23901745
Molecular FormulaC21H32FNO4Si
Molecular Weight409.57 g/mol
Exact Mass409.21
IUPAC Name3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one
SMILESCO[C@H]1c2ccccc2O[C@@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C21H32FNO4Si/c1-14-20(26-2)16-9-5-6-10-17(16)27-21(14)18(28(3,4)22)12-19(25)23-11-7-8-15(23)13-24/h5-6,9-10,14-15,18,20-21,24H,7-8,11-13H2,1-4H3/t14-,15+,18?,20-,21-/m1/s1
InChIKeyRZOGFRQTCVCBGQ-SFUFFPDJSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one?
The IUPAC name of 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one (CID 23901745) is 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one.
What is the SMILES notation for 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one?
The canonical SMILES for 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one is CO[C@H]1c2ccccc2O[C@@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@@H]1C.
What is the InChIKey of 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one?
The InChIKey is RZOGFRQTCVCBGQ-SFUFFPDJSA-N. The full InChI is InChI=1S/C21H32FNO4Si/c1-14-20(26-2)16-9-5-6-10-17(16)27-21(14)18(28(3,4)22)12-19(25)23-11-7-8-15(23)13-24/h5-6,9-10,14-15,18,20-21,24H,7-8,11-13H2,1-4H3/t14-,15+,18?,20-,21-/m1/s1.
What are the key properties of 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one?
3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one has a molecular weight of 409.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one is sourced from PubChem (CID 23901745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).