3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid

C13H19FO6 — CID 154714874

IUPAC3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
SMILESCOC(=O)C1(C(=O)OC)CC(CF)C(CCC(=O)O)C1
InChIInChI=1S/C13H19FO6/c1-19-11(17)13(12(18)20-2)5-8(3-4-10(15)16)9(6-13)7-14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyBBFWTNLMGHKVKE-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.18
Rot. Bonds6

About 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid

3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid (PubChem CID 154714874) has the molecular formula C13H19FO6 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
PubChem CID154714874
Molecular FormulaC13H19FO6
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
SMILESCOC(=O)C1(C(=O)OC)CC(CF)C(CCC(=O)O)C1
InChIInChI=1S/C13H19FO6/c1-19-11(17)13(12(18)20-2)5-8(3-4-10(15)16)9(6-13)7-14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyBBFWTNLMGHKVKE-UHFFFAOYSA-N
XLogP1.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic Acid
CID 2775842
Cyclopentanehexanoic acid, beta-hydroxy-beta,2,2,3-tetramethyl-, sodium salt
CID 23693338
Dimethyl 2-methylcyclopentane-1,1-dicarboxylate
CID 14961122
Diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
CID 154713324
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
4-(1-Ethoxycarbonylcyclopentyl)-4-fluoropentanoic acid
CID 154714377
Diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
CID 154714831
Diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400950
trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
CID 101191395
Trimethylcyclopentane-dicarboxylic acid
CID 21888986
2-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 135042693
cis-diethyl (3R,4S)-3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate
CID 101924641

Frequently Asked Questions

What is the IUPAC name of 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid?
The IUPAC name of 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid (CID 154714874) is 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid.
What is the SMILES notation for 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid?
The canonical SMILES for 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid is COC(=O)C1(C(=O)OC)CC(CF)C(CCC(=O)O)C1.
What is the InChIKey of 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid?
The InChIKey is BBFWTNLMGHKVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO6/c1-19-11(17)13(12(18)20-2)5-8(3-4-10(15)16)9(6-13)7-14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid?
3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid has a molecular weight of 290.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid is sourced from PubChem (CID 154714874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).