5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C12H19F3N2O4 — CID 62934621

IUPAC5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-4-17(7-12(13,14)15)10(21)16-8(18)5-11(2,3)6-9(19)20/h4-7H2,1-3H3,(H,19,20)(H,16,18,21)
InChIKeyAUHBGSNOGAGYJH-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.00
Rot. Bonds6

About 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62934621) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62934621
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-4-17(7-12(13,14)15)10(21)16-8(18)5-11(2,3)6-9(19)20/h4-7H2,1-3H3,(H,19,20)(H,16,18,21)
InChIKeyAUHBGSNOGAGYJH-UHFFFAOYSA-N
XLogP2.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 62934621) is 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CCN(CC(F)(F)F)C(=O)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is AUHBGSNOGAGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-4-17(7-12(13,14)15)10(21)16-8(18)5-11(2,3)6-9(19)20/h4-7H2,1-3H3,(H,19,20)(H,16,18,21).
What are the key properties of 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 312.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62934621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).