tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C21H30N4O7 — CID 24867987

IUPACtert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cn(C2CC3OCC(NC(=O)C4CCCN4C(=O)OC(C)(C)C)C3O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O7/c1-11-9-25(19(28)23-17(11)26)15-8-14-16(31-15)12(10-30-14)22-18(27)13-6-5-7-24(13)20(29)32-21(2,3)4/h9,12-16H,5-8,10H2,1-4H3,(H,22,27)(H,23,26,28)
InChIKeyONBBUERXJAQIIW-UHFFFAOYSA-N
MW450.49 g/mol
LogP0.42
Rot. Bonds3

About tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 24867987) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID24867987
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Nametert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cn(C2CC3OCC(NC(=O)C4CCCN4C(=O)OC(C)(C)C)C3O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O7/c1-11-9-25(19(28)23-17(11)26)15-8-14-16(31-15)12(10-30-14)22-18(27)13-6-5-7-24(13)20(29)32-21(2,3)4/h9,12-16H,5-8,10H2,1-4H3,(H,22,27)(H,23,26,28)
InChIKeyONBBUERXJAQIIW-UHFFFAOYSA-N
XLogP0.42
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
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CID 54229923
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-2-oxoacetic acid
CID 44552271
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 24867987) is tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cn(C2CC3OCC(NC(=O)C4CCCN4C(=O)OC(C)(C)C)C3O2)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ONBBUERXJAQIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-11-9-25(19(28)23-17(11)26)15-8-14-16(31-15)12(10-30-14)22-18(27)13-6-5-7-24(13)20(29)32-21(2,3)4/h9,12-16H,5-8,10H2,1-4H3,(H,22,27)(H,23,26,28).
What are the key properties of tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24867987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).