tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

C30H39N3O4 — CID 91031953

IUPACtert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H39N3O4/c1-30(2,3)37-29(35)32-20-24-19-31(28(34)26-15-10-18-36-26)16-17-33(24)25(21-32)27(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,24-27H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1
InChIKeyJSYUOKKDKSTKFK-GSDHBNRESA-N
MW505.66 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 91031953) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID91031953
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H39N3O4/c1-30(2,3)37-29(35)32-20-24-19-31(28(34)26-15-10-18-36-26)16-17-33(24)25(21-32)27(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,24-27H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1
InChIKeyJSYUOKKDKSTKFK-GSDHBNRESA-N
XLogP4.13
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 86589648
[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(oxolan-2-yl)methanone
CID 87987939
tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 86589638
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 134713612
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
2-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]propanoic acid
CID 104892399
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 91031953) is tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is JSYUOKKDKSTKFK-GSDHBNRESA-N. The full InChI is InChI=1S/C30H39N3O4/c1-30(2,3)37-29(35)32-20-24-19-31(28(34)26-15-10-18-36-26)16-17-33(24)25(21-32)27(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,24-27H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1.
What are the key properties of tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,9aS)-4-benzhydryl-8-[(2S)-oxolane-2-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 91031953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).