tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate

C19H27ClN4O3 — CID 171499225

IUPACtert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(N2CCN=C(N)C2)c1
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)24-6-7-26-12-16(24)13-8-14(20)10-15(9-13)23-5-4-22-17(21)11-23/h8-10,16H,4-7,11-12H2,1-3H3,(H2,21,22)/t16-/m0/s1
InChIKeyNBYYAWJVGIYFEA-INIZCTEOSA-N
MW394.90 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate (PubChem CID 171499225) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
PubChem CID171499225
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Nametert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(N2CCN=C(N)C2)c1
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)24-6-7-26-12-16(24)13-8-14(20)10-15(9-13)23-5-4-22-17(21)11-23/h8-10,16H,4-7,11-12H2,1-3H3,(H2,21,22)/t16-/m0/s1
InChIKeyNBYYAWJVGIYFEA-INIZCTEOSA-N
XLogP2.83
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate (CID 171499225) is tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(N2CCN=C(N)C2)c1.
What is the InChIKey of tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The InChIKey is NBYYAWJVGIYFEA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)24-6-7-26-12-16(24)13-8-14(20)10-15(9-13)23-5-4-22-17(21)11-23/h8-10,16H,4-7,11-12H2,1-3H3,(H2,21,22)/t16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate is sourced from PubChem (CID 171499225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).