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

C20H25F3N2O5 — CID 67925271

IUPACbenzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c1-12(19)17(21)20-15-9-5-8-14(15)10-16(20)18(22)23-11-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,12,14-16H,5,8-11,19H2,1H3;(H,6,7)/t12?,14-,15-,16-;/m0./s1
InChIKeyRRDXSDSZCPEXCS-CMGAXJRPSA-N
MW430.42 g/mol
LogP2.48
Rot. Bonds4

About 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

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 (PubChem CID 67925271) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67925271
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Namebenzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c1-12(19)17(21)20-15-9-5-8-14(15)10-16(20)18(22)23-11-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,12,14-16H,5,8-11,19H2,1H3;(H,6,7)/t12?,14-,15-,16-;/m0./s1
InChIKeyRRDXSDSZCPEXCS-CMGAXJRPSA-N
XLogP2.48
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131717593
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,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RRDXSDSZCPEXCS-CMGAXJRPSA-N. The full InChI is InChI=1S/C18H24N2O3.C2HF3O2/c1-12(19)17(21)20-15-9-5-8-14(15)10-16(20)18(22)23-11-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,12,14-16H,5,8-11,19H2,1H3;(H,6,7)/t12?,14-,15-,16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 430.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67925271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).