(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H16F3NO4 — CID 50986410

IUPAC(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@@]2(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-5-4-6-7(16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7+,11+/m1/s1
InChIKeyQSDQPZGTLPIJSW-BUYFANAVSA-N
MW295.26 g/mol
LogP2.26
Rot. Bonds1

About (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 50986410) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID50986410
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@@]2(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-5-4-6-7(16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7+,11+/m1/s1
InChIKeyQSDQPZGTLPIJSW-BUYFANAVSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 124643598
tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 98115602
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 50986410) is (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@@]2(C(=O)O)C(F)(F)F.
What is the InChIKey of (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QSDQPZGTLPIJSW-BUYFANAVSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-5-4-6-7(16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7+,11+/m1/s1.
What are the key properties of (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 50986410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).