tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate

C19H29N3O8 — CID 126628262

IUPACtert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cn([C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)OC32)c(=O)[nH]c1=O
InChIInChI=1S/C19H29N3O8/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26)/t11-,13+,14?,16-/m1/s1
InChIKeyUKYOGMDYBKITDD-MQMUZWCOSA-N
MW427.45 g/mol
LogP-0.62
Rot. Bonds6

About tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate

tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate (PubChem CID 126628262) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate
PubChem CID126628262
Molecular FormulaC19H29N3O8
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cn([C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)OC32)c(=O)[nH]c1=O
InChIInChI=1S/C19H29N3O8/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26)/t11-,13+,14?,16-/m1/s1
InChIKeyUKYOGMDYBKITDD-MQMUZWCOSA-N
XLogP-0.62
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate with MolForge

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Related Compounds

[1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate
CID 154009588
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide
CID 157149773
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 90230933
1-[(3aS,4S,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 125463356
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
CID 10916740
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[3-(methylamino)prop-1-ynyl]pyrimidine-2,4-dione
CID 22982498
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(aminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 89495314
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-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(4-chlorophenyl)-hydroxymethyl]pyrimidine-2,4-dione
CID 102163994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate (CID 126628262) is tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1cn([C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)OC32)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate?
The InChIKey is UKYOGMDYBKITDD-MQMUZWCOSA-N. The full InChI is InChI=1S/C19H29N3O8/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26)/t11-,13+,14?,16-/m1/s1.
What are the key properties of tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate?
tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate has a molecular weight of 427.45 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate is sourced from PubChem (CID 126628262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).