1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one

C20H30FNO4Si — CID 23957578

IUPAC1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one
SMILESCO[C@@H]1c2cc(N3CCCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C20H30FNO4Si/c1-13-19(25-2)15-12-14(22-10-5-6-18(22)24)7-8-16(15)26-20(13)17(9-11-23)27(3,4)21/h7-8,12-13,17,19-20,23H,5-6,9-11H2,1-4H3/t13-,17?,19-,20-/m0/s1
InChIKeyMZCIAAATNCMMPV-OHHTZVGLSA-N
MW395.55 g/mol
LogP3.83
Rot. Bonds6

About 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one

1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one (PubChem CID 23957578) has the molecular formula C20H30FNO4Si and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one
PubChem CID23957578
Molecular FormulaC20H30FNO4Si
Molecular Weight395.55 g/mol
Exact Mass395.19
IUPAC Name1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one
SMILESCO[C@@H]1c2cc(N3CCCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C20H30FNO4Si/c1-13-19(25-2)15-12-14(22-10-5-6-18(22)24)7-8-16(15)26-20(13)17(9-11-23)27(3,4)21/h7-8,12-13,17,19-20,23H,5-6,9-11H2,1-4H3/t13-,17?,19-,20-/m0/s1
InChIKeyMZCIAAATNCMMPV-OHHTZVGLSA-N
XLogP3.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.83
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 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one (CID 23957578) is 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one is CO[C@@H]1c2cc(N3CCCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C.
What is the InChIKey of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one?
The InChIKey is MZCIAAATNCMMPV-OHHTZVGLSA-N. The full InChI is InChI=1S/C20H30FNO4Si/c1-13-19(25-2)15-12-14(22-10-5-6-18(22)24)7-8-16(15)26-20(13)17(9-11-23)27(3,4)21/h7-8,12-13,17,19-20,23H,5-6,9-11H2,1-4H3/t13-,17?,19-,20-/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one?
1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one has a molecular weight of 395.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 23957578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).