(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

C16H27N3O5 — CID 118358828

IUPAC(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(C(C)(C)C)C[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O5/c1-15(2,3)19-9-10-11(12(20)21)18(8-7-17(10)13(19)22)14(23)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKPPQGZHXGKIENH-MNOVXSKESA-N
MW341.41 g/mol
LogP1.60
Rot. Bonds1

About (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 118358828) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID118358828
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(C(C)(C)C)C[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O5/c1-15(2,3)19-9-10-11(12(20)21)18(8-7-17(10)13(19)22)14(23)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKPPQGZHXGKIENH-MNOVXSKESA-N
XLogP1.60
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid with MolForge

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Related Compounds

(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 171586379
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 118088657
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
CID 68510685
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 118358828) is (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(C(C)(C)C)C[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is KPPQGZHXGKIENH-MNOVXSKESA-N. The full InChI is InChI=1S/C16H27N3O5/c1-15(2,3)19-9-10-11(12(20)21)18(8-7-17(10)13(19)22)14(23)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 118358828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).