tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate

C15H22FN3O6 — CID 110158122

IUPACtert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H22FN3O6/c1-15(2,3)25-14(24)17-8-4-5-9(11(21)10(8)20)19-6-7(16)12(22)18-13(19)23/h6,8-11,20-21H,4-5H2,1-3H3,(H,17,24)(H,18,22,23)/t8-,9-,10-,11-/m1/s1
InChIKeyMVBSGWIPYHGSRI-GWOFURMSSA-N
MW359.35 g/mol
LogP-0.37
Rot. Bonds2

About tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate

tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate (PubChem CID 110158122) has the molecular formula C15H22FN3O6 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
PubChem CID110158122
Molecular FormulaC15H22FN3O6
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H22FN3O6/c1-15(2,3)25-14(24)17-8-4-5-9(11(21)10(8)20)19-6-7(16)12(22)18-13(19)23/h6,8-11,20-21H,4-5H2,1-3H3,(H,17,24)(H,18,22,23)/t8-,9-,10-,11-/m1/s1
InChIKeyMVBSGWIPYHGSRI-GWOFURMSSA-N
XLogP-0.37
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate (CID 110158122) is tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The InChIKey is MVBSGWIPYHGSRI-GWOFURMSSA-N. The full InChI is InChI=1S/C15H22FN3O6/c1-15(2,3)25-14(24)17-8-4-5-9(11(21)10(8)20)19-6-7(16)12(22)18-13(19)23/h6,8-11,20-21H,4-5H2,1-3H3,(H,17,24)(H,18,22,23)/t8-,9-,10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate has a molecular weight of 359.35 g/mol, XLogP of -0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate is sourced from PubChem (CID 110158122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).