tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate

C17H21ClN4O4 — CID 86706987

IUPACtert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyVBNHPMVHVCRLDU-NSHDSACASA-N
MW380.83 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate (PubChem CID 86706987) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
PubChem CID86706987
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Nametert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyVBNHPMVHVCRLDU-NSHDSACASA-N
XLogP2.69
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxamide
CID 90213281
(2S)-2-[[7-(4-tert-butylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 118633318
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
CID 89286179
1-[(2S)-2-[[7-[4-(dimethylamino)-3,5-dimethylphenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 118633257
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
1-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 75202898
2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine
CID 90202819
(2S)-2-[[7-[3-chloro-4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
CID 158925871
(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118474575
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
CID 90107060
(2,2-difluorocyclopropyl)-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]methanone
CID 90213354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate (CID 86706987) is tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](COc2nc(Cl)cc3nccnc23)C1.
What is the InChIKey of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate?
The InChIKey is VBNHPMVHVCRLDU-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(23)22-6-7-24-11(9-22)10-25-15-14-12(8-13(18)21-15)19-4-5-20-14/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 86706987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).