benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 131717593

IUPACbenzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1C2CCCCC2C[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-13(20)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24-12-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,13,15-17H,5-6,9-12,20H2,1H3;(H,6,7)/t13-,15?,16?,17-;/m0./s1
InChIKeyWXDIEACFCQGJIW-HDXQGNIGSA-N
MW444.45 g/mol
LogP2.87
Rot. Bonds4

About benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid

benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131717593) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131717593
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Namebenzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1C2CCCCC2C[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-13(20)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24-12-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,13,15-17H,5-6,9-12,20H2,1H3;(H,6,7)/t13-,15?,16?,17-;/m0./s1
InChIKeyWXDIEACFCQGJIW-HDXQGNIGSA-N
XLogP2.87
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 67925271
benzyl (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 14514504
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 88698759
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 45038383
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25058871
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 131717593) is benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N1C2CCCCC2C[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WXDIEACFCQGJIW-HDXQGNIGSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c1-13(20)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24-12-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,13,15-17H,5-6,9-12,20H2,1H3;(H,6,7)/t13-,15?,16?,17-;/m0./s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131717593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).