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

C15H27N3O3 — CID 101381390

IUPACtert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@H]1CN2CC(=O)N(C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-6-11-8-17-10-13(19)16(5)7-12(17)9-18(11)14(20)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyMXHKIBJYTICMLM-RYUDHWBXSA-N
MW297.40 g/mol
LogP1.16
Rot. Bonds1

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

tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 101381390) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID101381390
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@H]1CN2CC(=O)N(C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-6-11-8-17-10-13(19)16(5)7-12(17)9-18(11)14(20)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyMXHKIBJYTICMLM-RYUDHWBXSA-N
XLogP1.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,9aS)-3-ethyl-8-methyl-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)-8-[2-(diethylamino)ethyl]-3-ethyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381393
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
tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate
CID 142382874
(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid
CID 131229386
tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381411
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 2-ethyl-5-hydroxypiperidine-1-carboxylate;tert-butyl 2-ethyl-5-oxopiperidine-1-carboxylate
CID 163717064
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,9aS)-3-ethyl-8-methyl-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)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC[C@H]1CN2CC(=O)N(C)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is MXHKIBJYTICMLM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-6-11-8-17-10-13(19)16(5)7-12(17)9-18(11)14(20)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 101381390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).