2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid

C10H13F3O3 — CID 155821950

IUPAC2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
SMILESCOC1(C(F)(F)F)CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C10H13F3O3/c1-16-9(10(11,12)13)4-8(5-9)2-6(3-8)7(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyKSYZQCHJMMEVDU-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.21
Rot. Bonds2

About 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid

2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid (PubChem CID 155821950) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
PubChem CID155821950
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
SMILESCOC1(C(F)(F)F)CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C10H13F3O3/c1-16-9(10(11,12)13)4-8(5-9)2-6(3-8)7(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyKSYZQCHJMMEVDU-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(Methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid
CID 10442709
6,6-Difluorospiro[3.3]heptane-2-carboxylic acid
CID 71743974
2-(Trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
CID 136574238
6-Fluorospiro(3.3)heptane-2-carboxylic acid
CID 137838233
Methyl 6-hydroxyspiro[3.3]heptane-2-carboxylate
CID 137944428
3,3-Difluorospiro(3.3)heptane-1-carboxylic acid
CID 165941611
3-(3,3-Difluorocyclobutyl)-2,2-dimethylpropanoic acid
CID 131111159
6-(Trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
CID 135396748
6-Methoxyspiro[3.3]heptane-2-carboxylic acid
CID 137935322
3-(3,3,3-Trifluoropropyl)bicyclo(1.1.1)pentane-1-carboxylic acid
CID 137944756
rac-(2R,3s,5S)-1,1-difluoro-2-(methoxycarbonyl)spiro[2.3]hexane-5-carboxylic acid
CID 154577292
6-Hydroxy-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
CID 155820064

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid (CID 155821950) is 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid is COC1(C(F)(F)F)CC2(CC(C(=O)O)C2)C1.
What is the InChIKey of 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is KSYZQCHJMMEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-16-9(10(11,12)13)4-8(5-9)2-6(3-8)7(14)15/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid?
2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 155821950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).