tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate

C13H20FN3O4 — CID 171884281

IUPACtert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cnc(F)nc1
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)15-5-4-9(18)10(19)8-6-16-11(14)17-7-8/h6-7,9-10,18-19H,4-5H2,1-3H3,(H,15,20)
InChIKeyANPXMQIWGFADQU-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.92
Rot. Bonds5

About tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884281) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884281
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Nametert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cnc(F)nc1
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)15-5-4-9(18)10(19)8-6-16-11(14)17-7-8/h6-7,9-10,18-19H,4-5H2,1-3H3,(H,15,20)
InChIKeyANPXMQIWGFADQU-UHFFFAOYSA-N
XLogP0.92
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171884281) is tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cnc(F)nc1.
What is the InChIKey of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ANPXMQIWGFADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)15-5-4-9(18)10(19)8-6-16-11(14)17-7-8/h6-7,9-10,18-19H,4-5H2,1-3H3,(H,15,20).
What are the key properties of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 301.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).