2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H18F3NO5 — CID 68797736

IUPAC2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(OC(=O)NC(C(=O)O)C1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-11(2,12(13,14)15)21-10(19)16-8(9(17)18)7-3-5-20-6-4-7/h7-8H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyPETWJLXPOUJVEZ-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.93
Rot. Bonds4

About 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 68797736) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID68797736
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(OC(=O)NC(C(=O)O)C1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-11(2,12(13,14)15)21-10(19)16-8(9(17)18)7-3-5-20-6-4-7/h7-8H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyPETWJLXPOUJVEZ-UHFFFAOYSA-N
XLogP1.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 68797736) is 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(OC(=O)NC(C(=O)O)C1CCOCC1)C(F)(F)F.
What is the InChIKey of 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is PETWJLXPOUJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-11(2,12(13,14)15)21-10(19)16-8(9(17)18)7-3-5-20-6-4-7/h7-8H,3-6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 313.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 68797736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).