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

C15H21F2N3O6 — CID 11164792

IUPACtert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H](C(F)F)[C@@H](O)[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H21F2N3O6/c1-15(2,3)26-14(25)20-7(6-21)9(11(16)17)10(23)12(20)19-5-4-8(22)18-13(19)24/h4-5,7,9-12,21,23H,6H2,1-3H3,(H,18,22,24)/t7-,9+,10-,12+/m1/s1
InChIKeySSQBQWYOPYJUMV-LZDMXVKQSA-N
MW377.34 g/mol
LogP-0.11
Rot. Bonds3

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

tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 11164792) has the molecular formula C15H21F2N3O6 and a molecular weight of 377.34 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID11164792
Molecular FormulaC15H21F2N3O6
Molecular Weight377.34 g/mol
Exact Mass377.14
IUPAC Nametert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H](C(F)F)[C@@H](O)[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H21F2N3O6/c1-15(2,3)26-14(25)20-7(6-21)9(11(16)17)10(23)12(20)19-5-4-8(22)18-13(19)24/h4-5,7,9-12,21,23H,6H2,1-3H3,(H,18,22,24)/t7-,9+,10-,12+/m1/s1
InChIKeySSQBQWYOPYJUMV-LZDMXVKQSA-N
XLogP-0.11
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 102111491
tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate
CID 10640873
1-[(2R,3R,4R)-3-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163862001
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
1-[(2R,3R,4S,5S)-3-hydroxy-4-(1-hydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118465861
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-(2-methylpropyl)oxolan-1-ium-2-yl]pyrimidine-2,4-dione
CID 163828452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 11164792) is tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@H](C(F)F)[C@@H](O)[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is SSQBQWYOPYJUMV-LZDMXVKQSA-N. The full InChI is InChI=1S/C15H21F2N3O6/c1-15(2,3)26-14(25)20-7(6-21)9(11(16)17)10(23)12(20)19-5-4-8(22)18-13(19)24/h4-5,7,9-12,21,23H,6H2,1-3H3,(H,18,22,24)/t7-,9+,10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.34 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S,5S)-4-(difluoromethyl)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11164792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).