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

C20H25F3N2O2 — CID 58137505

IUPAC1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H25F3N2O2/c1-11(26)2-5-20(27)25-14-3-4-15(25)7-13(6-14)19(24)9-12-8-17(22)18(23)10-16(12)21/h8,10,13-15,19H,2-7,9,24H2,1H3/t13?,14-,15+,19-/m1/s1
InChIKeyXPLZFBPFUUOOMH-BWMCOSIFSA-N
MW382.43 g/mol
LogP3.11
Rot. Bonds6

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

1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]pentane-1,4-dione (PubChem CID 58137505) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 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]pentane-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]pentane-1,4-dione
PubChem CID58137505
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H25F3N2O2/c1-11(26)2-5-20(27)25-14-3-4-15(25)7-13(6-14)19(24)9-12-8-17(22)18(23)10-16(12)21/h8,10,13-15,19H,2-7,9,24H2,1H3/t13?,14-,15+,19-/m1/s1
InChIKeyXPLZFBPFUUOOMH-BWMCOSIFSA-N
XLogP3.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.11
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]pentane-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]pentane-1,4-dione (CID 58137505) is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]pentane-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]pentane-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]pentane-1,4-dione is CC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.
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]pentane-1,4-dione?
The InChIKey is XPLZFBPFUUOOMH-BWMCOSIFSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-11(26)2-5-20(27)25-14-3-4-15(25)7-13(6-14)19(24)9-12-8-17(22)18(23)10-16(12)21/h8,10,13-15,19H,2-7,9,24H2,1H3/t13?,14-,15+,19-/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]pentane-1,4-dione?
1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]pentane-1,4-dione has a molecular weight of 382.43 g/mol, XLogP of 3.11, 6 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]pentane-1,4-dione is sourced from PubChem (CID 58137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).