tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

C20H28N2O5 — CID 171840510

IUPACtert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1ccc(C2CN3CCOCC3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-11-16-13-26-10-9-21(16)12-17(22)14-5-7-15(8-6-14)18(23)25-4/h5-8,16-17H,9-13H2,1-4H3
InChIKeyMODXBIRJDDIVKM-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 171840510) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID171840510
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1ccc(C2CN3CCOCC3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-11-16-13-26-10-9-21(16)12-17(22)14-5-7-15(8-6-14)18(23)25-4/h5-8,16-17H,9-13H2,1-4H3
InChIKeyMODXBIRJDDIVKM-UHFFFAOYSA-N
XLogP2.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 171840510) is tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is COC(=O)c1ccc(C2CN3CCOCC3CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is MODXBIRJDDIVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-11-16-13-26-10-9-21(16)12-17(22)14-5-7-15(8-6-14)18(23)25-4/h5-8,16-17H,9-13H2,1-4H3.
What are the key properties of tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 171840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).