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

C24H31F3N2O3 — CID 58137484

IUPAC1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CCOCC1
InChIInChI=1S/C24H31F3N2O3/c25-19-13-21(27)20(26)11-15(19)12-22(28)16-9-17-1-2-18(10-16)29(17)24(31)4-3-23(30)14-5-7-32-8-6-14/h11,13-14,16-18,22H,1-10,12,28H2/t16?,17-,18+,22-/m1/s1
InChIKeyRZVBDJWWBSDJAQ-MLOZMYIXSA-N
MW452.52 g/mol
LogP3.52
Rot. Bonds7

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

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione (PubChem CID 58137484) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione
PubChem CID58137484
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CCOCC1
InChIInChI=1S/C24H31F3N2O3/c25-19-13-21(27)20(26)11-15(19)12-22(28)16-9-17-1-2-18(10-16)29(17)24(31)4-3-23(30)14-5-7-32-8-6-14/h11,13-14,16-18,22H,1-10,12,28H2/t16?,17-,18+,22-/m1/s1
InChIKeyRZVBDJWWBSDJAQ-MLOZMYIXSA-N
XLogP3.52
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 ≤ 53.52
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 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione?
The IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione (CID 58137484) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCC(=O)C1CCOCC1.
What is the InChIKey of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione?
The InChIKey is RZVBDJWWBSDJAQ-MLOZMYIXSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c25-19-13-21(27)20(26)11-15(19)12-22(28)16-9-17-1-2-18(10-16)29(17)24(31)4-3-23(30)14-5-7-32-8-6-14/h11,13-14,16-18,22H,1-10,12,28H2/t16?,17-,18+,22-/m1/s1.
What are the key properties of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione?
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione has a molecular weight of 452.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-(oxan-4-yl)butane-1,4-dione is sourced from PubChem (CID 58137484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).