[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid

C11H19F3N2O3 — CID 87869708

IUPAC[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
SMILESCC(C)(C)CC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyLLZIQRVDEROGDI-ZETCQYMHSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid

[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid (PubChem CID 87869708) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
PubChem CID87869708
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid
SMILESCC(C)(C)CC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyLLZIQRVDEROGDI-ZETCQYMHSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid (CID 87869708) is [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid is CC(C)(C)CC[C@H](NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
The InChIKey is LLZIQRVDEROGDI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)5-4-7(16-9(18)19)8(17)15-6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid?
[(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 87869708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).