2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O4 — CID 79263915

IUPAC2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(CC1CCCCO1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-16(6-9-4-2-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyMJAHFXLNBQOVDY-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.56
Rot. Bonds5

About 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263915) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263915
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(CC1CCCCO1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-16(6-9-4-2-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyMJAHFXLNBQOVDY-UHFFFAOYSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263915) is 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(CC1CCCCO1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is MJAHFXLNBQOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-16(6-9-4-2-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(oxan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).