2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid

C12H18F3NO5 — CID 155973214

IUPAC2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)OC[C@H]1CC(=O)O
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)21-10(19)16-5-8(12(13,14)15)20-6-7(16)4-9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyWBCJCDMARGMSQX-HTQZYQBOSA-N
MW313.27 g/mol
LogP2.03
Rot. Bonds2

About 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid

2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid (PubChem CID 155973214) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid
PubChem CID155973214
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)OC[C@H]1CC(=O)O
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)21-10(19)16-5-8(12(13,14)15)20-6-7(16)4-9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyWBCJCDMARGMSQX-HTQZYQBOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid (CID 155973214) is 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid is CC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)OC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid?
The InChIKey is WBCJCDMARGMSQX-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-11(2,3)21-10(19)16-5-8(12(13,14)15)20-6-7(16)4-9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of 2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid?
2-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-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-[(3R,6R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 155973214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).