2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid

C12H18F3NO5 — CID 129451522

IUPAC2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@](CC(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO5/c1-10(2,3)21-9(19)16-4-5-20-11(7-16,6-8(17)18)12(13,14)15/h4-7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyMCEDWEYHOWYPGQ-LLVKDONJSA-N
MW313.27 g/mol
LogP2.03
Rot. Bonds2

About 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid

2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid (PubChem CID 129451522) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid
PubChem CID129451522
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@](CC(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO5/c1-10(2,3)21-9(19)16-4-5-20-11(7-16,6-8(17)18)12(13,14)15/h4-7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyMCEDWEYHOWYPGQ-LLVKDONJSA-N
XLogP2.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
CID 155893559
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
2-[3-aminooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 165448168
tert-butyl 2-(3-aminopropyl)-2-methylmorpholine-4-carboxylate
CID 131997109
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
tert-butyl 2-(2-ethoxy-2-oxoethyl)-2-methyl-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 177330033
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid (CID 129451522) is 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCO[C@@](CC(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid?
The InChIKey is MCEDWEYHOWYPGQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-10(2,3)21-9(19)16-4-5-20-11(7-16,6-8(17)18)12(13,14)15/h4-7H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid?
2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid has a molecular weight of 313.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 129451522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).