(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid

C11H17FO4 — CID 158019627

IUPAC(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](C(=O)O)C1CCC(F)CC1
InChIInChI=1S/C11H17FO4/c1-16-10(13)6-9(11(14)15)7-2-4-8(12)5-3-7/h7-9H,2-6H2,1H3,(H,14,15)/t7?,8?,9-/m0/s1
InChIKeyKRLIBDSWOPFPOL-HACHORDNSA-N
MW232.25 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid

(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid (PubChem CID 158019627) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
PubChem CID158019627
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](C(=O)O)C1CCC(F)CC1
InChIInChI=1S/C11H17FO4/c1-16-10(13)6-9(11(14)15)7-2-4-8(12)5-3-7/h7-9H,2-6H2,1H3,(H,14,15)/t7?,8?,9-/m0/s1
InChIKeyKRLIBDSWOPFPOL-HACHORDNSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid (CID 158019627) is (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](C(=O)O)C1CCC(F)CC1.
What is the InChIKey of (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is KRLIBDSWOPFPOL-HACHORDNSA-N. The full InChI is InChI=1S/C11H17FO4/c1-16-10(13)6-9(11(14)15)7-2-4-8(12)5-3-7/h7-9H,2-6H2,1H3,(H,14,15)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 232.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 158019627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).