(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H22ClFN4O2 — CID 155047179

IUPAC(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12CC[C@H](C[C@@H](Nc3cnc(Cl)cn3)[C@H]1F)N2C(=O)O
InChIInChI=1S/C16H22ClFN4O2/c1-15(2,3)16-5-4-9(22(16)14(23)24)6-10(13(16)18)21-12-8-19-11(17)7-20-12/h7-10,13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t9-,10-,13-,16-/m1/s1
InChIKeyHRNFBZNZUBHMNF-OMBOPSAGSA-N
MW356.83 g/mol
LogP3.58
Rot. Bonds2

About (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047179) has the molecular formula C16H22ClFN4O2 and a molecular weight of 356.83 g/mol. Its IUPAC name is (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155047179
Molecular FormulaC16H22ClFN4O2
Molecular Weight356.83 g/mol
Exact Mass356.14
IUPAC Name(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12CC[C@H](C[C@@H](Nc3cnc(Cl)cn3)[C@H]1F)N2C(=O)O
InChIInChI=1S/C16H22ClFN4O2/c1-15(2,3)16-5-4-9(22(16)14(23)24)6-10(13(16)18)21-12-8-19-11(17)7-20-12/h7-10,13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t9-,10-,13-,16-/m1/s1
InChIKeyHRNFBZNZUBHMNF-OMBOPSAGSA-N
XLogP3.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676971
N-(5-chloropyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 107595812
N-(5-chloropyrazin-2-yl)-2,2-dimethylpropanamide
CID 107595750
N'-(5-chloropyrazin-2-yl)-2,2-difluoropropanehydrazide
CID 153370853
N-(5-chloropyrazin-2-yl)-3,3-dimethylbutanamide
CID 104964213
N-(5-chloropyrazin-2-yl)-4-methylcyclohexane-1-carboxamide
CID 107595689
N'-(5-chloropyrazin-2-yl)cyclopropanecarbohydrazide
CID 134542828
5-chloro-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazin-2-amine
CID 131076366
1-[(5-chloropyrazin-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 103055162
N-(5-chloropyrazin-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 107595794
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
5-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]pyrazine-2-carboxylic acid
CID 122054120

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047179) is (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)[C@@]12CC[C@H](C[C@@H](Nc3cnc(Cl)cn3)[C@H]1F)N2C(=O)O.
What is the InChIKey of (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is HRNFBZNZUBHMNF-OMBOPSAGSA-N. The full InChI is InChI=1S/C16H22ClFN4O2/c1-15(2,3)16-5-4-9(22(16)14(23)24)6-10(13(16)18)21-12-8-19-11(17)7-20-12/h7-10,13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t9-,10-,13-,16-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 356.83 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).