2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate

C25H28FN3O9 — CID 22821016

IUPAC2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H28FN3O9/c1-25(2)37-18-17(36-21(19(18)38-25)29-11-15(26)20(30)27-23(29)32)13-34-22(31)16-9-6-10-28(16)24(33)35-12-14-7-4-3-5-8-14/h3-5,7-8,11,16-19,21H,6,9-10,12-13H2,1-2H3,(H,27,30,32)/t16-,17+,18+,19+,21+/m0/s1
InChIKeyITLHQOJBDLXVII-HMPZBHLVSA-N
MW533.51 g/mol
LogP1.44
Rot. Bonds6

About 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 22821016) has the molecular formula C25H28FN3O9 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID22821016
Molecular FormulaC25H28FN3O9
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H28FN3O9/c1-25(2)37-18-17(36-21(19(18)38-25)29-11-15(26)20(30)27-23(29)32)13-34-22(31)16-9-6-10-28(16)24(33)35-12-14-7-4-3-5-8-14/h3-5,7-8,11,16-19,21H,6,9-10,12-13H2,1-2H3,(H,27,30,32)/t16-,17+,18+,19+,21+/m0/s1
InChIKeyITLHQOJBDLXVII-HMPZBHLVSA-N
XLogP1.44
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
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2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 11876285
2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11876287
1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 44662297
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
3-[(2S,4S,6S)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoic acid
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1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
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(2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10007776

Frequently Asked Questions

What is the IUPAC name of 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 22821016) is 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ITLHQOJBDLXVII-HMPZBHLVSA-N. The full InChI is InChI=1S/C25H28FN3O9/c1-25(2)37-18-17(36-21(19(18)38-25)29-11-15(26)20(30)27-23(29)32)13-34-22(31)16-9-6-10-28(16)24(33)35-12-14-7-4-3-5-8-14/h3-5,7-8,11,16-19,21H,6,9-10,12-13H2,1-2H3,(H,27,30,32)/t16-,17+,18+,19+,21+/m0/s1.
What are the key properties of 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 533.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22821016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).