[(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 cyclopropanecarboxylate

C23H29F3N2O3 — CID 118722411

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 cyclopropanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H29F3N2O3/c24-18-11-20(26)19(25)9-15(18)7-16(27)10-22(29)28-17(12-31-23(30)13-5-6-13)8-14-3-1-2-4-21(14)28/h9,11,13-14,16-17,21H,1-8,10,12,27H2/t14-,16+,17-,21-/m0/s1
InChIKeyDKYAPNCLSWLGEV-CCFTVXDOSA-N
MW438.49 g/mol
LogP3.48
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 cyclopropanecarboxylate

[(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 cyclopropanecarboxylate (PubChem CID 118722411) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 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 cyclopropanecarboxylate.

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 cyclopropanecarboxylate
PubChem CID118722411
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
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 cyclopropanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H29F3N2O3/c24-18-11-20(26)19(25)9-15(18)7-16(27)10-22(29)28-17(12-31-23(30)13-5-6-13)8-14-3-1-2-4-21(14)28/h9,11,13-14,16-17,21H,1-8,10,12,27H2/t14-,16+,17-,21-/m0/s1
InChIKeyDKYAPNCLSWLGEV-CCFTVXDOSA-N
XLogP3.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.48
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 cyclopropanecarboxylate?
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 cyclopropanecarboxylate (CID 118722411) 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 cyclopropanecarboxylate.
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 cyclopropanecarboxylate?
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 cyclopropanecarboxylate is N[C@@H](CC(=O)N1[C@H](COC(=O)C2CC2)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 cyclopropanecarboxylate?
The InChIKey is DKYAPNCLSWLGEV-CCFTVXDOSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c24-18-11-20(26)19(25)9-15(18)7-16(27)10-22(29)28-17(12-31-23(30)13-5-6-13)8-14-3-1-2-4-21(14)28/h9,11,13-14,16-17,21H,1-8,10,12,27H2/t14-,16+,17-,21-/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 cyclopropanecarboxylate?
[(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 cyclopropanecarboxylate has a molecular weight of 438.49 g/mol, XLogP of 3.48, 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 cyclopropanecarboxylate is sourced from PubChem (CID 118722411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).