methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate

C11H17N3O4 — CID 126460614

IUPACmethyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OC)CN2C1=O
InChIInChI=1S/C11H17N3O4/c1-3-7-10(16)14-5-6(12-11(17)18-2)4-8(14)9(15)13-7/h6-8H,3-5H2,1-2H3,(H,12,17)(H,13,15)/t6-,7-,8-/m0/s1
InChIKeyYWNGFEWBJPANPX-FXQIFTODSA-N
MW255.27 g/mol
LogP-0.78
Rot. Bonds2

About methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate

methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 126460614) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
PubChem CID126460614
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OC)CN2C1=O
InChIInChI=1S/C11H17N3O4/c1-3-7-10(16)14-5-6(12-11(17)18-2)4-8(14)9(15)13-7/h6-8H,3-5H2,1-2H3,(H,12,17)(H,13,15)/t6-,7-,8-/m0/s1
InChIKeyYWNGFEWBJPANPX-FXQIFTODSA-N
XLogP-0.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate with MolForge

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Related Compounds

(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126460729
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
CID 126460985
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxybenzamide
CID 56854013
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide
CID 56859454
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The IUPAC name of methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (CID 126460614) is methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The canonical SMILES for methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OC)CN2C1=O.
What is the InChIKey of methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is YWNGFEWBJPANPX-FXQIFTODSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-7-10(16)14-5-6(12-11(17)18-2)4-8(14)9(15)13-7/h6-8H,3-5H2,1-2H3,(H,12,17)(H,13,15)/t6-,7-,8-/m0/s1.
What are the key properties of methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate has a molecular weight of 255.27 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 126460614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).