tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate

C13H20FN3O4 — CID 170831758

IUPACtert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(F)c(N)c1
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)17-6-9(18)10(19)7-4-8(15)11(14)16-5-7/h4-5,9-10,18-19H,6,15H2,1-3H3,(H,17,20)
InChIKeyZTWBNYYEMWUSFW-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.72
Rot. Bonds4

About tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831758) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831758
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Nametert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(F)c(N)c1
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)17-6-9(18)10(19)7-4-8(15)11(14)16-5-7/h4-5,9-10,18-19H,6,15H2,1-3H3,(H,17,20)
InChIKeyZTWBNYYEMWUSFW-UHFFFAOYSA-N
XLogP0.72
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate (CID 170831758) is tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cnc(F)c(N)c1.
What is the InChIKey of tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ZTWBNYYEMWUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-13(2,3)21-12(20)17-6-9(18)10(19)7-4-8(15)11(14)16-5-7/h4-5,9-10,18-19H,6,15H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 301.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-amino-6-fluoro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).