tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate

C21H26ClFN2O4 — CID 70237984

IUPACtert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate
SMILESCCOc1ccc(C(C)(NC(=O)OC(C)(C)C)C(O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C21H26ClFN2O4/c1-6-28-17-10-8-14(12-24-17)21(5,25-19(27)29-20(2,3)4)18(26)13-7-9-15(22)16(23)11-13/h7-12,18,26H,6H2,1-5H3,(H,25,27)
InChIKeyWCJDRQHNHXLJSJ-UHFFFAOYSA-N
MW424.90 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 70237984) has the molecular formula C21H26ClFN2O4 and a molecular weight of 424.90 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID70237984
Molecular FormulaC21H26ClFN2O4
Molecular Weight424.90 g/mol
Exact Mass424.16
IUPAC Nametert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate
SMILESCCOc1ccc(C(C)(NC(=O)OC(C)(C)C)C(O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C21H26ClFN2O4/c1-6-28-17-10-8-14(12-24-17)21(5,25-19(27)29-20(2,3)4)18(26)13-7-9-15(22)16(23)11-13/h7-12,18,26H,6H2,1-5H3,(H,25,27)
InChIKeyWCJDRQHNHXLJSJ-UHFFFAOYSA-N
XLogP4.75
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate (CID 70237984) is tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate is CCOc1ccc(C(C)(NC(=O)OC(C)(C)C)C(O)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is WCJDRQHNHXLJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4/c1-6-28-17-10-8-14(12-24-17)21(5,25-19(27)29-20(2,3)4)18(26)13-7-9-15(22)16(23)11-13/h7-12,18,26H,6H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 424.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloro-3-fluorophenyl)-2-(6-ethoxy-3-pyridinyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 70237984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).