[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate

C31H45ClFN3O9Si — CID 67857290

IUPAC[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate
SMILESCC(C)(C)OC(=O)C(OC(=O)CCN)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccc(Cl)cc3)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O
InChIInChI=1S/C31H45ClFN3O9Si/c1-30(2,3)45-28(39)27(44-25(37)13-14-34)36-26(38)21(33)16-35(29(36)40)24-15-22(41-17-19-9-11-20(32)12-10-19)23(43-24)18-42-46(7,8)31(4,5)6/h9-12,16,22-24,27H,13-15,17-18,34H2,1-8H3/t22?,23-,24-,27?/m0/s1
InChIKeyZTHWIEWAKDQFBZ-ZCOIRKDISA-N
MW686.25 g/mol
LogP4.43
Rot. Bonds12

About [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate

[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate (PubChem CID 67857290) has the molecular formula C31H45ClFN3O9Si and a molecular weight of 686.25 g/mol. Its IUPAC name is [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate.

Molecular Properties

Compound Name[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate
PubChem CID67857290
Molecular FormulaC31H45ClFN3O9Si
Molecular Weight686.25 g/mol
Exact Mass685.26
IUPAC Name[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate
SMILESCC(C)(C)OC(=O)C(OC(=O)CCN)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccc(Cl)cc3)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O
InChIInChI=1S/C31H45ClFN3O9Si/c1-30(2,3)45-28(39)27(44-25(37)13-14-34)36-26(38)21(33)16-35(29(36)40)24-15-22(41-17-19-9-11-20(32)12-10-19)23(43-24)18-42-46(7,8)31(4,5)6/h9-12,16,22-24,27H,13-15,17-18,34H2,1-8H3/t22?,23-,24-,27?/m0/s1
InChIKeyZTHWIEWAKDQFBZ-ZCOIRKDISA-N
XLogP4.43
TPSA150.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate?
The IUPAC name of [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate (CID 67857290) is [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate.
What is the SMILES notation for [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate?
The canonical SMILES for [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate is CC(C)(C)OC(=O)C(OC(=O)CCN)n1c(=O)c(F)cn([C@@H]2CC(OCc3ccc(Cl)cc3)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O.
What is the InChIKey of [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate?
The InChIKey is ZTHWIEWAKDQFBZ-ZCOIRKDISA-N. The full InChI is InChI=1S/C31H45ClFN3O9Si/c1-30(2,3)45-28(39)27(44-25(37)13-14-34)36-26(38)21(33)16-35(29(36)40)24-15-22(41-17-19-9-11-20(32)12-10-19)23(43-24)18-42-46(7,8)31(4,5)6/h9-12,16,22-24,27H,13-15,17-18,34H2,1-8H3/t22?,23-,24-,27?/m0/s1.
What are the key properties of [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate?
[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate has a molecular weight of 686.25 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate is sourced from PubChem (CID 67857290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).