2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H17F3N2O4 — CID 79266128

IUPAC2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCC1CCCCO1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-16(6-9(17)18)10(19)15-5-8-3-1-2-4-20-8/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyPYZXGKYVTWIDMM-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.21
Rot. Bonds5

About 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266128) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266128
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCC1CCCCO1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-16(6-9(17)18)10(19)15-5-8-3-1-2-4-20-8/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyPYZXGKYVTWIDMM-UHFFFAOYSA-N
XLogP1.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl(oxan-2-ylmethylcarbamoyl)amino]acetic acid
CID 63646163
2-[oxolan-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265902
3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
CID 100676621
2-[carboxymethyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetic acid
CID 63646322
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
2-[carboxymethyl(cyclopentylmethylcarbamoyl)amino]acetic acid
CID 55246133
2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 114135745
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
CID 55014045
3,3,3-trifluoro-N-(oxan-2-ylmethyl)propan-1-amine
CID 63226004
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
CID 63951112

Frequently Asked Questions

What is the IUPAC name of 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266128) is 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCC1CCCCO1.
What is the InChIKey of 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PYZXGKYVTWIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)7-16(6-9(17)18)10(19)15-5-8-3-1-2-4-20-8/h8H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 298.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).