tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C20H34N4O6 — CID 138583397

IUPACtert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOCCN1C[C@@H](N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C20H34N4O6/c1-20(2,3)30-19(27)22-6-7-23-15(12-22)13-24(18(23)26)14-10-16(17(25)29-5)21(11-14)8-9-28-4/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyQMAHZJHKEPQWJS-HRCADAONSA-N
MW426.51 g/mol
LogP0.61
Rot. Bonds5

About tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 138583397) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID138583397
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Nametert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOCCN1C[C@@H](N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C20H34N4O6/c1-20(2,3)30-19(27)22-6-7-23-15(12-22)13-24(18(23)26)14-10-16(17(25)29-5)21(11-14)8-9-28-4/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyQMAHZJHKEPQWJS-HRCADAONSA-N
XLogP0.61
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
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CID 166779575
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089803
tert-butyl (8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 164873263
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
CID 176676781
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate
CID 91577854
tert-butyl 2-[4-(3-methoxy-3-oxoprop-1-enyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089814
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
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1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 138583397) is tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is COCCN1C[C@@H](N2C[C@@H]3CN(C(=O)OC(C)(C)C)CCN3C2=O)C[C@@H]1C(=O)OC.
What is the InChIKey of tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is QMAHZJHKEPQWJS-HRCADAONSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-20(2,3)30-19(27)22-6-7-23-15(12-22)13-24(18(23)26)14-10-16(17(25)29-5)21(11-14)8-9-28-4/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 138583397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).