(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H16F3NO4 — CID 124643598

IUPAC(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@H](C1)C2(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-4-6-7(5-16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7-/m0/s1
InChIKeyORUGQXWDXCWADC-BQBZGAKWSA-N
MW295.26 g/mol
LogP2.12
Rot. Bonds1

About (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 124643598) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID124643598
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@H](C1)C2(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-4-6-7(5-16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7-/m0/s1
InChIKeyORUGQXWDXCWADC-BQBZGAKWSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 50986410
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 124643598) is (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2[C@H](C1)C2(C(=O)O)C(F)(F)F.
What is the InChIKey of (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ORUGQXWDXCWADC-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-4-6-7(5-16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7-/m0/s1.
What are the key properties of (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 124643598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).