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

C14H20ClFN2O3 — CID 178041515

IUPACtert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(C)F
InChIInChI=1S/C14H20ClFN2O3/c1-13(2,3)21-12(20)18-11-9(8(15)6-7-17-11)10(19)14(4,5)16/h6-7,10,19H,1-5H3,(H,17,18,20)
InChIKeyJMIYOJGVMWJSKD-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.86
Rot. Bonds3

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

tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate (PubChem CID 178041515) has the molecular formula C14H20ClFN2O3 and a molecular weight of 318.78 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate
PubChem CID178041515
Molecular FormulaC14H20ClFN2O3
Molecular Weight318.78 g/mol
Exact Mass318.11
IUPAC Nametert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(C)F
InChIInChI=1S/C14H20ClFN2O3/c1-13(2,3)21-12(20)18-11-9(8(15)6-7-17-11)10(19)14(4,5)16/h6-7,10,19H,1-5H3,(H,17,18,20)
InChIKeyJMIYOJGVMWJSKD-UHFFFAOYSA-N
XLogP3.86
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.86
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-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate (CID 178041515) is tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(C)F.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate?
The InChIKey is JMIYOJGVMWJSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O3/c1-13(2,3)21-12(20)18-11-9(8(15)6-7-17-11)10(19)14(4,5)16/h6-7,10,19H,1-5H3,(H,17,18,20).
What are the key properties of tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate has a molecular weight of 318.78 g/mol, XLogP of 3.86, 3 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-fluoro-1-hydroxy-2-methylpropyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178041515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).