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

C15H23N3O6 — CID 110154327

IUPACtert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H23N3O6/c1-15(2,3)24-14(23)16-8-4-5-9(12(21)11(8)20)18-7-6-10(19)17-13(18)22/h6-9,11-12,20-21H,4-5H2,1-3H3,(H,16,23)(H,17,19,22)/t8-,9-,11-,12-/m1/s1
InChIKeyLLKPFJLTKMJFQT-CNVPUSNMSA-N
MW341.36 g/mol
LogP-0.51
Rot. Bonds2

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

tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate (PubChem CID 110154327) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
PubChem CID110154327
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Nametert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H23N3O6/c1-15(2,3)24-14(23)16-8-4-5-9(12(21)11(8)20)18-7-6-10(19)17-13(18)22/h6-9,11-12,20-21H,4-5H2,1-3H3,(H,16,23)(H,17,19,22)/t8-,9-,11-,12-/m1/s1
InChIKeyLLKPFJLTKMJFQT-CNVPUSNMSA-N
XLogP-0.51
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate (CID 110154327) is tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
The InChIKey is LLKPFJLTKMJFQT-CNVPUSNMSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-15(2,3)24-14(23)16-8-4-5-9(12(21)11(8)20)18-7-6-10(19)17-13(18)22/h6-9,11-12,20-21H,4-5H2,1-3H3,(H,16,23)(H,17,19,22)/t8-,9-,11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate?
tert-butyl N-[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate has a molecular weight of 341.36 g/mol, XLogP of -0.51, 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-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamate is sourced from PubChem (CID 110154327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).