tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C25H32N2O2 — CID 67444592

IUPACtert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21
InChIInChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-16-10-15-21-17-26(18-22(21)27)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyTZESQPJNLWPAOX-FCHUYYIVSA-N
MW392.54 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 67444592) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID67444592
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nametert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21
InChIInChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-16-10-15-21-17-26(18-22(21)27)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyTZESQPJNLWPAOX-FCHUYYIVSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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CID 15320734
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
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tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 67444592) is tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21.
What is the InChIKey of tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is TZESQPJNLWPAOX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-16-10-15-21-17-26(18-22(21)27)23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-18H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 67444592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).