(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C13H19F2NO4 — CID 124662559

IUPAC(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)O)C(F)(F)C2
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-4-5-8(9(16)10(17)18)13(14,15)6-7/h7-9H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+/m0/s1
InChIKeyBOLCEYWUYSTOAK-XHNCKOQMSA-N
MW291.29 g/mol
LogP2.49
Rot. Bonds1

About (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 124662559) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID124662559
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)O)C(F)(F)C2
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-4-5-8(9(16)10(17)18)13(14,15)6-7/h7-9H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+/m0/s1
InChIKeyBOLCEYWUYSTOAK-XHNCKOQMSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 170991610
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 155291574
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 124662559) is (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)O)C(F)(F)C2.
What is the InChIKey of (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is BOLCEYWUYSTOAK-XHNCKOQMSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-4-5-8(9(16)10(17)18)13(14,15)6-7/h7-9H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+/m0/s1.
What are the key properties of (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 124662559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).