[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate

C24H31F3N2O3 — CID 118722412

IUPAC[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H31F3N2O3/c25-19-12-21(27)20(26)10-16(19)8-17(28)11-23(30)29-18(9-15-4-1-2-7-22(15)29)13-32-24(31)14-5-3-6-14/h10,12,14-15,17-18,22H,1-9,11,13,28H2/t15-,17+,18-,22-/m0/s1
InChIKeyCUPQJPMQXXJSAK-PBWVOLNLSA-N
MW452.52 g/mol
LogP3.87
Rot. Bonds7

About [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate

[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate (PubChem CID 118722412) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate.

Molecular Properties

Compound Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate
PubChem CID118722412
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H31F3N2O3/c25-19-12-21(27)20(26)10-16(19)8-17(28)11-23(30)29-18(9-15-4-1-2-7-22(15)29)13-32-24(31)14-5-3-6-14/h10,12,14-15,17-18,22H,1-9,11,13,28H2/t15-,17+,18-,22-/m0/s1
InChIKeyCUPQJPMQXXJSAK-PBWVOLNLSA-N
XLogP3.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate?
The IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate (CID 118722412) is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate.
What is the SMILES notation for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate?
The canonical SMILES for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate is N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate?
The InChIKey is CUPQJPMQXXJSAK-PBWVOLNLSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c25-19-12-21(27)20(26)10-16(19)8-17(28)11-23(30)29-18(9-15-4-1-2-7-22(15)29)13-32-24(31)14-5-3-6-14/h10,12,14-15,17-18,22H,1-9,11,13,28H2/t15-,17+,18-,22-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate?
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate has a molecular weight of 452.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate is sourced from PubChem (CID 118722412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).