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

C26H34N2O3 — CID 86589648

IUPACtert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCO[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(29)27-16-21-15-22(30-4)17-28(21)23(18-27)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-24H,15-18H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeySKKCFKJZUSOBCI-VABKMULXSA-N
MW422.57 g/mol
LogP4.53
Rot. Bonds4

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

tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 86589648) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID86589648
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCO[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(29)27-16-21-15-22(30-4)17-28(21)23(18-27)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-24H,15-18H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeySKKCFKJZUSOBCI-VABKMULXSA-N
XLogP4.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate
CID 71561591
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 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) is tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CO[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C(c3ccccc3)c3ccccc3)N2C1.
What is the InChIKey of tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is SKKCFKJZUSOBCI-VABKMULXSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)31-25(29)27-16-21-15-22(30-4)17-28(21)23(18-27)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-24H,15-18H2,1-4H3/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 86589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).