tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate

C16H24ClFN2O3 — CID 178042156

IUPACtert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
SMILESCCC(F)(CC)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClFN2O3/c1-6-16(18,7-2)12(21)11-10(17)8-9-19-13(11)20-14(22)23-15(3,4)5/h8-9,12,21H,6-7H2,1-5H3,(H,19,20,22)
InChIKeySDCJOAPKNLGYRE-UHFFFAOYSA-N
MW346.83 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate (PubChem CID 178042156) has the molecular formula C16H24ClFN2O3 and a molecular weight of 346.83 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
PubChem CID178042156
Molecular FormulaC16H24ClFN2O3
Molecular Weight346.83 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate
SMILESCCC(F)(CC)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClFN2O3/c1-6-16(18,7-2)12(21)11-10(17)8-9-19-13(11)20-14(22)23-15(3,4)5/h8-9,12,21H,6-7H2,1-5H3,(H,19,20,22)
InChIKeySDCJOAPKNLGYRE-UHFFFAOYSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate (CID 178042156) is tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate is CCC(F)(CC)C(O)c1c(Cl)ccnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
The InChIKey is SDCJOAPKNLGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O3/c1-6-16(18,7-2)12(21)11-10(17)8-9-19-13(11)20-14(22)23-15(3,4)5/h8-9,12,21H,6-7H2,1-5H3,(H,19,20,22).
What are the key properties of tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate has a molecular weight of 346.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(2-ethyl-2-fluoro-1-hydroxybutyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178042156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).