tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C20H38N4O3 — CID 101381393

IUPACtert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@H]1CN2CC(=O)N(CCN(CC)CC)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N4O3/c1-7-16-12-23-15-18(25)22(11-10-21(8-2)9-3)13-17(23)14-24(16)19(26)27-20(4,5)6/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyVAMDBEQZBPYZTQ-IRXDYDNUSA-N
MW382.55 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 101381393) has the molecular formula C20H38N4O3 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID101381393
Molecular FormulaC20H38N4O3
Molecular Weight382.55 g/mol
Exact Mass382.29
IUPAC Nametert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@H]1CN2CC(=O)N(CCN(CC)CC)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N4O3/c1-7-16-12-23-15-18(25)22(11-10-21(8-2)9-3)13-17(23)14-24(16)19(26)27-20(4,5)6/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyVAMDBEQZBPYZTQ-IRXDYDNUSA-N
XLogP1.87
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381390
tert-butyl (3S,9aS)-3-ethyl-8-(2-methylpropyl)-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381391
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 4-cyclobutyl-2-ethyl-5-oxopiperazine-1-carboxylate
CID 67362605
2-[(2R)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazin-2-yl]acetic acid
CID 91436948
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl 2-ethyl-5-hydroxypiperidine-1-carboxylate;tert-butyl 2-ethyl-5-oxopiperidine-1-carboxylate
CID 163717064
tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 165341156
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl (2R)-2-ethyl-5-hydroxypiperazine-1-carboxylate
CID 174176969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 101381393) is tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC[C@H]1CN2CC(=O)N(CCN(CC)CC)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is VAMDBEQZBPYZTQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H38N4O3/c1-7-16-12-23-15-18(25)22(11-10-21(8-2)9-3)13-17(23)14-24(16)19(26)27-20(4,5)6/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,9aS)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 101381393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).