tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C24H36N2O2 — CID 173498978

IUPACtert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC/C(=C\c1ccccc1)CNCC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O2/c1-18(14-19-10-6-5-7-11-19)16-25-17-21-15-20-12-8-9-13-22(20)26(21)23(27)28-24(2,3)4/h5-7,10-11,14,20-22,25H,8-9,12-13,15-17H2,1-4H3/b18-14+/t20-,21?,22-/m0/s1
InChIKeyOCEFVARUNXHLAD-VBGFHXFBSA-N
MW384.56 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 173498978) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID173498978
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Nametert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC/C(=C\c1ccccc1)CNCC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O2/c1-18(14-19-10-6-5-7-11-19)16-25-17-21-15-20-12-8-9-13-22(20)26(21)23(27)28-24(2,3)4/h5-7,10-11,14,20-22,25H,8-9,12-13,15-17H2,1-4H3/b18-14+/t20-,21?,22-/m0/s1
InChIKeyOCEFVARUNXHLAD-VBGFHXFBSA-N
XLogP5.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 72524883
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl (2S,3aS,7aS)-2-[[(6-chloroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 58622185
(E)-2-methyl-N-[(2-methylcyclopropyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605478
tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
CID 72651225
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 173498978) is tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is C/C(=C\c1ccccc1)CNCC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is OCEFVARUNXHLAD-VBGFHXFBSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-18(14-19-10-6-5-7-11-19)16-25-17-21-15-20-12-8-9-13-22(20)26(21)23(27)28-24(2,3)4/h5-7,10-11,14,20-22,25H,8-9,12-13,15-17H2,1-4H3/b18-14+/t20-,21?,22-/m0/s1.
What are the key properties of tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 173498978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).