3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid

C11H17F3N2O4 — CID 79798434

IUPAC3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(NC(=O)NC1CCC(O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-6-2-4-7(17)5-3-6/h6-7,17H,2-5H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyXECITLROZNVWAJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.99
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 79798434) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID79798434
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(NC(=O)NC1CCC(O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-6-2-4-7(17)5-3-6/h6-7,17H,2-5H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyXECITLROZNVWAJ-UHFFFAOYSA-N
XLogP0.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266417
2-[(2-Hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266590
3,3,3-Trifluoro-2-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 79791912
2-(Cyclohexylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792259
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid
CID 79800888
3,3,3-Trifluoro-2-[(2-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
CID 79800988
3,3,3-Trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
CID 79801442
3,3,3-Trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 79801602
3,3,3-Trifluoro-2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 102633626
3,3,3-Trifluoro-2-[(2-hydroxycycloheptyl)carbamoylamino]-2-methylpropanoic acid
CID 104281789
3,3,3-Trifluoro-2-methyl-2-[(2-methyloxan-4-yl)carbamoylamino]propanoic acid
CID 105759300
3,3,3-Trifluoro-2-[(3-methoxycyclopentyl)carbamoylamino]-2-methylpropanoic acid
CID 105834412

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid (CID 79798434) is 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid is CC(NC(=O)NC1CCC(O)CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is XECITLROZNVWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-6-2-4-7(17)5-3-6/h6-7,17H,2-5H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79798434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).