[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate

C29H42FN3O11 — CID 177261087

IUPAC[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)C3CCN(C)CC3)c2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C29H42FN3O11/c1-16(2)24(35)40-14-29(30)22(43-26(37)18(5)6)21(42-25(36)17(3)4)23(44-29)32-13-10-20(34)33(28(32)39)15-41-27(38)19-8-11-31(7)12-9-19/h10,13,16-19,21-23H,8-9,11-12,14-15H2,1-7H3/t21-,22+,23-,29-/m1/s1
InChIKeyFVWLLDAQPYOSCT-CPVANYHMSA-N
MW627.66 g/mol
LogP1.38
Rot. Bonds11

About [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 177261087) has the molecular formula C29H42FN3O11 and a molecular weight of 627.66 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
PubChem CID177261087
Molecular FormulaC29H42FN3O11
Molecular Weight627.66 g/mol
Exact Mass627.28
IUPAC Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)C3CCN(C)CC3)c2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C29H42FN3O11/c1-16(2)24(35)40-14-29(30)22(43-26(37)18(5)6)21(42-25(36)17(3)4)23(44-29)32-13-10-20(34)33(28(32)39)15-41-27(38)19-8-11-31(7)12-9-19/h10,13,16-19,21-23H,8-9,11-12,14-15H2,1-7H3/t21-,22+,23-,29-/m1/s1
InChIKeyFVWLLDAQPYOSCT-CPVANYHMSA-N
XLogP1.38
TPSA161.67 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-5-[3-[[2-(diethylamino)acetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177261202
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
CID 177260959
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261136
3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 177261086
[(2S,4S,5R)-5-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177083778
2-phenoxyethyl 1-methylpiperidine-4-carboxylate
CID 121413233
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 118012919
(1-methylpyrrolidin-3-yl) 2-methylpropanoate
CID 58333474
2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 149452629
amino 1-methylpiperidine-4-carboxylate
CID 18698219
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate (CID 177261087) is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate is CC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)C3CCN(C)CC3)c2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is FVWLLDAQPYOSCT-CPVANYHMSA-N. The full InChI is InChI=1S/C29H42FN3O11/c1-16(2)24(35)40-14-29(30)22(43-26(37)18(5)6)21(42-25(36)17(3)4)23(44-29)32-13-10-20(34)33(28(32)39)15-41-27(38)19-8-11-31(7)12-9-19/h10,13,16-19,21-23H,8-9,11-12,14-15H2,1-7H3/t21-,22+,23-,29-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate?
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 627.66 g/mol, XLogP of 1.38, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 177261087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).