tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate

C25H31NO2 — CID 25140532

IUPACtert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCC[C@@]21Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO2/c1-24(2,3)28-23(27)26-17-15-22-10-7-16-25(22,26)18-19-11-13-21(14-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3/t22-,25+/m0/s1
InChIKeyNETXRFKENLWXOY-WIOPSUGQSA-N
MW377.53 g/mol
LogP6.08
Rot. Bonds3

About tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate

tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 25140532) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID25140532
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nametert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCC[C@@]21Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO2/c1-24(2,3)28-23(27)26-17-15-22-10-7-16-25(22,26)18-19-11-13-21(14-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3/t22-,25+/m0/s1
InChIKeyNETXRFKENLWXOY-WIOPSUGQSA-N
XLogP6.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 56927461
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 4-(5-hydroxy-3-phenyl-4H-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 59731869
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate (CID 25140532) is tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CCC[C@@]21Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is NETXRFKENLWXOY-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H31NO2/c1-24(2,3)28-23(27)26-17-15-22-10-7-16-25(22,26)18-19-11-13-21(14-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3/t22-,25+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 25140532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).