(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C14H22F3NO3 — CID 104622036

IUPAC(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)/t8?,9?,10-/m0/s1
InChIKeyONSDDDWTCAPVDX-RTBKNWGFSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 104622036) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID104622036
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)/t8?,9?,10-/m0/s1
InChIKeyONSDDDWTCAPVDX-RTBKNWGFSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 104622036) is (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is CC(C)(C)[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is ONSDDDWTCAPVDX-RTBKNWGFSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)/t8?,9?,10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
(2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 104622036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).