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

C25H29N3O9 — CID 25421331

IUPAC2-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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyNCRHFKAHKVXKCU-MIGBRYPXSA-N
MW515.52 g/mol
LogP1.30
Rot. Bonds6

About 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

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 (PubChem CID 25421331) has the molecular formula C25H29N3O9 and a molecular weight of 515.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID25421331
Molecular FormulaC25H29N3O9
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name2-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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyNCRHFKAHKVXKCU-MIGBRYPXSA-N
XLogP1.30
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
[(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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
[(3aR,4R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 59748839
[(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 methanesulfonate
CID 14562047
[1-[[(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]triazol-4-yl]methyl 2-phenylacetate
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2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
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CID 132510533
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 25421331) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is NCRHFKAHKVXKCU-MIGBRYPXSA-N. The full InChI is InChI=1S/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)/t16-,17+,19+,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.52 g/mol, XLogP of 1.30, 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-(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 25421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).