4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid

C11H16F3NO5 — CID 84731033

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)OCC1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-4-7(11(12,13)14)19-5-6(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyBANLPUBDXKFACM-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.64
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid (PubChem CID 84731033) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
PubChem CID84731033
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)OCC1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-4-7(11(12,13)14)19-5-6(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyBANLPUBDXKFACM-UHFFFAOYSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(3S,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 139014748
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,5S)-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66776878
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
CID 146049042
(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922121
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid (CID 84731033) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(F)(F)F)OCC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid?
The InChIKey is BANLPUBDXKFACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-4-7(11(12,13)14)19-5-6(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 84731033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).