tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate

C23H27FN4O4 — CID 90133836

IUPACtert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3cnc(C4CC4)cn3)c(F)c2)C1
InChIInChI=1S/C23H27FN4O4/c1-23(2,3)32-22(30)28-8-9-31-20(13-28)15-6-7-17(16(24)10-15)27-21(29)19-12-25-18(11-26-19)14-4-5-14/h6-7,10-12,14,20H,4-5,8-9,13H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyNNMLKFJTKPQMPP-HXUWFJFHSA-N
MW442.49 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate (PubChem CID 90133836) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate
PubChem CID90133836
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Nametert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3cnc(C4CC4)cn3)c(F)c2)C1
InChIInChI=1S/C23H27FN4O4/c1-23(2,3)32-22(30)28-8-9-31-20(13-28)15-6-7-17(16(24)10-15)27-21(29)19-12-25-18(11-26-19)14-4-5-14/h6-7,10-12,14,20H,4-5,8-9,13H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyNNMLKFJTKPQMPP-HXUWFJFHSA-N
XLogP4.05
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate (CID 90133836) is tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3cnc(C4CC4)cn3)c(F)c2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate?
The InChIKey is NNMLKFJTKPQMPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-23(2,3)32-22(30)28-8-9-31-20(13-28)15-6-7-17(16(24)10-15)27-21(29)19-12-25-18(11-26-19)14-4-5-14/h6-7,10-12,14,20H,4-5,8-9,13H2,1-3H3,(H,27,29)/t20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[(5-cyclopropylpyrazine-2-carbonyl)amino]-3-fluorophenyl]morpholine-4-carboxylate is sourced from PubChem (CID 90133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).