tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H26BrFN2O3S — CID 162208050

IUPACtert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCSCc1cc(F)c(Br)nc1CC(=O)C1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrFN2O3S/c1-19(2,3)27-18(26)24-14(8-20(4)9-16(20)24)15(25)7-13-11(10-28-5)6-12(22)17(21)23-13/h6,14,16H,7-10H2,1-5H3/t14?,16-,20+/m1/s1
InChIKeyBZLNZTMDILHTHN-CVEXUSBASA-N
MW473.41 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 162208050) has the molecular formula C20H26BrFN2O3S and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID162208050
Molecular FormulaC20H26BrFN2O3S
Molecular Weight473.41 g/mol
Exact Mass472.08
IUPAC Nametert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCSCc1cc(F)c(Br)nc1CC(=O)C1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrFN2O3S/c1-19(2,3)27-18(26)24-14(8-20(4)9-16(20)24)15(25)7-13-11(10-28-5)6-12(22)17(21)23-13/h6,14,16H,7-10H2,1-5H3/t14?,16-,20+/m1/s1
InChIKeyBZLNZTMDILHTHN-CVEXUSBASA-N
XLogP4.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 157293646
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162089578
tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176786593
tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167621601
tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 159019067
(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318986
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 162208050) is tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is CSCc1cc(F)c(Br)nc1CC(=O)C1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BZLNZTMDILHTHN-CVEXUSBASA-N. The full InChI is InChI=1S/C20H26BrFN2O3S/c1-19(2,3)27-18(26)24-14(8-20(4)9-16(20)24)15(25)7-13-11(10-28-5)6-12(22)17(21)23-13/h6,14,16H,7-10H2,1-5H3/t14?,16-,20+/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 162208050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).