1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione

C22H27F3N2O2 — CID 58137481

IUPAC1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CC1
InChIInChI=1S/C22H27F3N2O2/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-3-4-16(8-14)27(15)22(29)6-5-21(28)12-1-2-12/h9,11-12,14-16,20H,1-8,10,26H2/t14?,15-,16+,20-/m1/s1
InChIKeyLCYOYHDQEYZWMD-CIUFUOKISA-N
MW408.46 g/mol
LogP3.50
Rot. Bonds7

About 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione

1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione (PubChem CID 58137481) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione
PubChem CID58137481
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CC1
InChIInChI=1S/C22H27F3N2O2/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-3-4-16(8-14)27(15)22(29)6-5-21(28)12-1-2-12/h9,11-12,14-16,20H,1-8,10,26H2/t14?,15-,16+,20-/m1/s1
InChIKeyLCYOYHDQEYZWMD-CIUFUOKISA-N
XLogP3.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione?
The IUPAC name of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione (CID 58137481) is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione.
What is the SMILES notation for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione?
The canonical SMILES for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CC1.
What is the InChIKey of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione?
The InChIKey is LCYOYHDQEYZWMD-CIUFUOKISA-N. The full InChI is InChI=1S/C22H27F3N2O2/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-3-4-16(8-14)27(15)22(29)6-5-21(28)12-1-2-12/h9,11-12,14-16,20H,1-8,10,26H2/t14?,15-,16+,20-/m1/s1.
What are the key properties of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione?
1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione has a molecular weight of 408.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-cyclopropylbutane-1,4-dione is sourced from PubChem (CID 58137481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).