2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid

C10H14F3NO4 — CID 114093433

IUPAC2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-9(2)5(6(9)8(17)18)7(16)14-3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYDEYGDZABOBJBF-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.38
Rot. Bonds4

About 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114093433) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114093433
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-9(2)5(6(9)8(17)18)7(16)14-3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYDEYGDZABOBJBF-UHFFFAOYSA-N
XLogP0.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 114093433) is 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YDEYGDZABOBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-9(2)5(6(9)8(17)18)7(16)14-3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).