methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate

C12H19N3O3 — CID 118353985

IUPACmethyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate
SMILESCOC(=O)[C@H]1NCCN2C(=O)N(CC3CC3)C[C@@H]12
InChIInChI=1S/C12H19N3O3/c1-18-11(16)10-9-7-14(6-8-2-3-8)12(17)15(9)5-4-13-10/h8-10,13H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyWRLBWTLBRCXTGU-UWVGGRQHSA-N
MW253.30 g/mol
LogP-0.35
Rot. Bonds3

About methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate

methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate (PubChem CID 118353985) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate
PubChem CID118353985
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate
SMILESCOC(=O)[C@H]1NCCN2C(=O)N(CC3CC3)C[C@@H]12
InChIInChI=1S/C12H19N3O3/c1-18-11(16)10-9-7-14(6-8-2-3-8)12(17)15(9)5-4-13-10/h8-10,13H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyWRLBWTLBRCXTGU-UWVGGRQHSA-N
XLogP-0.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate with MolForge

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Related Compounds

methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid
CID 146403892
2-[4-(cyclopropylmethyl)-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 110282688
(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
CID 170547593
methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
CID 45089991
2-[4-(cyclopropylmethyl)-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 110282708
2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
CID 19428208
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024
methyl (2S)-3-aminopyrrolidine-2-carboxylate
CID 141294967
methyl 5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylate
CID 168693086
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459

Frequently Asked Questions

What is the IUPAC name of methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate?
The IUPAC name of methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate (CID 118353985) is methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate is COC(=O)[C@H]1NCCN2C(=O)N(CC3CC3)C[C@@H]12.
What is the InChIKey of methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate?
The InChIKey is WRLBWTLBRCXTGU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-11(16)10-9-7-14(6-8-2-3-8)12(17)15(9)5-4-13-10/h8-10,13H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate?
methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate has a molecular weight of 253.30 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,8aS)-2-(cyclopropylmethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118353985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).