1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate

C25H36N2O4 — CID 71305291

IUPAC1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C25H36N2O4/c1-24(2,3)31-22(28)26-15-9-14-25(17-26)18-27(21-13-8-7-12-20(21)25)23(29)30-16-19-10-5-4-6-11-19/h4-6,10-11,20-21H,7-9,12-18H2,1-3H3/t20-,21+,25?/m0/s1
InChIKeyMUUSWVJRMMMHDJ-SXNCYPNXSA-N
MW428.57 g/mol
LogP5.21
Rot. Bonds2

About 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate

1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate (PubChem CID 71305291) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
PubChem CID71305291
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C25H36N2O4/c1-24(2,3)31-22(28)26-15-9-14-25(17-26)18-27(21-13-8-7-12-20(21)25)23(29)30-16-19-10-5-4-6-11-19/h4-6,10-11,20-21H,7-9,12-18H2,1-3H3/t20-,21+,25?/m0/s1
InChIKeyMUUSWVJRMMMHDJ-SXNCYPNXSA-N
XLogP5.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate with MolForge

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Related Compounds

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1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
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CID 118370052
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
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tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70314406
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
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tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate (CID 71305291) is 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]12.
What is the InChIKey of 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate?
The InChIKey is MUUSWVJRMMMHDJ-SXNCYPNXSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-24(2,3)31-22(28)26-15-9-14-25(17-26)18-27(21-13-8-7-12-20(21)25)23(29)30-16-19-10-5-4-6-11-19/h4-6,10-11,20-21H,7-9,12-18H2,1-3H3/t20-,21+,25?/m0/s1.
What are the key properties of 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate?
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 71305291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).