tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C22H32N2O3 — CID 175247573

IUPACtert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)NCCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)24-18-12-8-7-11-17(18)15-19(24)20(25)23-14-13-16-9-5-4-6-10-16/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3,(H,23,25)/t17-,18-,19-/m0/s1
InChIKeyDFHKSTVWCFTQJX-FHWLQOOXSA-N
MW372.51 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 175247573) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID175247573
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)NCCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)24-18-12-8-7-11-17(18)15-19(24)20(25)23-14-13-16-9-5-4-6-10-16/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3,(H,23,25)/t17-,18-,19-/m0/s1
InChIKeyDFHKSTVWCFTQJX-FHWLQOOXSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate
CID 140508411
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019365
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019588
tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674083
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 175247573) is tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)NCCc2ccccc2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is DFHKSTVWCFTQJX-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-22(2,3)27-21(26)24-18-12-8-7-11-17(18)15-19(24)20(25)23-14-13-16-9-5-4-6-10-16/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3,(H,23,25)/t17-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 175247573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).