tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H19F2N3O5 — CID 102111491

IUPACtert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(n2ccc(=O)[nH]c2=O)C(F)(F)C[C@H]1CO
InChIInChI=1S/C14H19F2N3O5/c1-13(2,3)24-12(23)19-8(7-20)6-14(15,16)10(19)18-5-4-9(21)17-11(18)22/h4-5,8,10,20H,6-7H2,1-3H3,(H,17,21,22)/t8-,10?/m0/s1
InChIKeyXQLKIXZAUNYQMS-PEHGTWAWSA-N
MW347.32 g/mol
LogP0.67
Rot. Bonds2

About tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 102111491) has the molecular formula C14H19F2N3O5 and a molecular weight of 347.32 g/mol. Its IUPAC name is tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID102111491
Molecular FormulaC14H19F2N3O5
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Nametert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(n2ccc(=O)[nH]c2=O)C(F)(F)C[C@H]1CO
InChIInChI=1S/C14H19F2N3O5/c1-13(2,3)24-12(23)19-8(7-20)6-14(15,16)10(19)18-5-4-9(21)17-11(18)22/h4-5,8,10,20H,6-7H2,1-3H3,(H,17,21,22)/t8-,10?/m0/s1
InChIKeyXQLKIXZAUNYQMS-PEHGTWAWSA-N
XLogP0.67
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11164792
tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71457543
tert-butyl (2S,3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 11376958
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3,3-difluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174067509
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate
CID 10640873
[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
CID 154003416
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 102111491) is tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(n2ccc(=O)[nH]c2=O)C(F)(F)C[C@H]1CO.
What is the InChIKey of tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is XQLKIXZAUNYQMS-PEHGTWAWSA-N. The full InChI is InChI=1S/C14H19F2N3O5/c1-13(2,3)24-12(23)19-8(7-20)6-14(15,16)10(19)18-5-4-9(21)17-11(18)22/h4-5,8,10,20H,6-7H2,1-3H3,(H,17,21,22)/t8-,10?/m0/s1.
What are the key properties of tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 347.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).