tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C27H33N3O5 — CID 155089765

IUPACtert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N([C@H](CC(=O)OCc3ccccc3)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)28-14-15-29-22(17-28)18-30(25(29)32)23(21-12-8-5-9-13-21)16-24(31)34-19-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyVFOMQAAGXXCSDI-XZOQPEGZSA-N
MW479.58 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155089765) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID155089765
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N([C@H](CC(=O)OCc3ccccc3)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)28-14-15-29-22(17-28)18-30(25(29)32)23(21-12-8-5-9-13-21)16-24(31)34-19-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyVFOMQAAGXXCSDI-XZOQPEGZSA-N
XLogP4.22
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid
CID 138583221
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893
tert-butyl 4-[1-oxo-7-(2-oxo-2-phenylmethoxyethyl)-2-azaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
CID 58237196
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155089765) is tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N([C@H](CC(=O)OCc3ccccc3)c3ccccc3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is VFOMQAAGXXCSDI-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)28-14-15-29-22(17-28)18-30(25(29)32)23(21-12-8-5-9-13-21)16-24(31)34-19-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-3-oxo-2-[(1R)-3-oxo-1-phenyl-3-phenylmethoxypropyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155089765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).