1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid

C19H25F3N2O4S — CID 87679047

IUPAC1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)O
InChIInChI=1S/C19H25F3N2O4S/c1-19(2,29(26,27)28)18(25)24-12-3-4-13(24)6-11(5-12)17(23)8-10-7-15(21)16(22)9-14(10)20/h7,9,11-13,17H,3-6,8,23H2,1-2H3,(H,26,27,28)/t11?,12-,13+,17-/m1/s1
InChIKeyBSCMGFKUGHVHPZ-BHHCIPQWSA-N
MW434.48 g/mol
LogP2.41
Rot. Bonds5

About 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid (PubChem CID 87679047) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 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]-2-methyl-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
PubChem CID87679047
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)O
InChIInChI=1S/C19H25F3N2O4S/c1-19(2,29(26,27)28)18(25)24-12-3-4-13(24)6-11(5-12)17(23)8-10-7-15(21)16(22)9-14(10)20/h7,9,11-13,17H,3-6,8,23H2,1-2H3,(H,26,27,28)/t11?,12-,13+,17-/m1/s1
InChIKeyBSCMGFKUGHVHPZ-BHHCIPQWSA-N
XLogP2.41
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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]-2-methyl-1-oxopropane-2-sulfonic acid?
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]-2-methyl-1-oxopropane-2-sulfonic acid (CID 87679047) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid.
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]-2-methyl-1-oxopropane-2-sulfonic acid?
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]-2-methyl-1-oxopropane-2-sulfonic acid is CC(C)(C(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)O.
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]-2-methyl-1-oxopropane-2-sulfonic acid?
The InChIKey is BSCMGFKUGHVHPZ-BHHCIPQWSA-N. The full InChI is InChI=1S/C19H25F3N2O4S/c1-19(2,29(26,27)28)18(25)24-12-3-4-13(24)6-11(5-12)17(23)8-10-7-15(21)16(22)9-14(10)20/h7,9,11-13,17H,3-6,8,23H2,1-2H3,(H,26,27,28)/t11?,12-,13+,17-/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]-2-methyl-1-oxopropane-2-sulfonic acid?
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid has a molecular weight of 434.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 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]-2-methyl-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 87679047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).