tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate

C18H22FN3O4 — CID 100671105

IUPACtert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(NC[C@@H](O)COc2ccc(F)cc2)cn1
InChIInChI=1S/C18H22FN3O4/c1-18(2,3)26-17(24)15-9-22-16(10-20-15)21-8-13(23)11-25-14-6-4-12(19)5-7-14/h4-7,9-10,13,23H,8,11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyWUEQBNAAOZDVRH-CYBMUJFWSA-N
MW363.39 g/mol
LogP2.42
Rot. Bonds7

About tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate

tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate (PubChem CID 100671105) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate
PubChem CID100671105
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(NC[C@@H](O)COc2ccc(F)cc2)cn1
InChIInChI=1S/C18H22FN3O4/c1-18(2,3)26-17(24)15-9-22-16(10-20-15)21-8-13(23)11-25-14-6-4-12(19)5-7-14/h4-7,9-10,13,23H,8,11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyWUEQBNAAOZDVRH-CYBMUJFWSA-N
XLogP2.42
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
5-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]pyrazine-2-carboxylic acid
CID 122053273
2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-methylpropanamide
CID 119304994
(2S)-2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutanamide
CID 111544161
3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-N,2,2-trimethylpropanamide
CID 106276848
1-(4-fluorophenoxy)-3-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]propan-2-ol
CID 133272671
methyl 2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904479
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylpyridine-3-carboxamide
CID 111477320
1-(2,2-dimethylbutylamino)-3-(4-fluorophenoxy)propan-2-ol
CID 103698735
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
(Z)-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-methylbut-2-enamide
CID 111883336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate (CID 100671105) is tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1cnc(NC[C@@H](O)COc2ccc(F)cc2)cn1.
What is the InChIKey of tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate?
The InChIKey is WUEQBNAAOZDVRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-18(2,3)26-17(24)15-9-22-16(10-20-15)21-8-13(23)11-25-14-6-4-12(19)5-7-14/h4-7,9-10,13,23H,8,11H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate?
tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 100671105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).